Molecule SMILES: COC(CC#C)C1CN1
Rotational constants A, B, C (GHz): 2.18261, 1.26123, 0.86318
Dipole moment mu (Debye): 1.8676
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1362.5642
Zero-point vibrational energy (Hartree): 0.168581
Internal energy at 0 K (Hartree): -403.071236
Internal energy at 298.15 K (Hartree): -403.061155
Enthalpy at 298.15 K (Hartree): -403.060211
Free energy at 298.15 K (Hartree): -403.106743
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -1877.7510290011
Atomization energy at 298.15 K (kcal/mol): -1889.2005582151
Atomization enthalpy at 298.15 K (kcal/mol): -1900.462462238
Atomization free energy at 298.15 K (kcal/mol): -1743.783505082