Molecule SMILES: CC#CC1(COC1)NC
Rotational constants A, B, C (GHz): 2.21888, 1.11311, 0.85615
Dipole moment mu (Debye): 1.7562
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1444.6558
Zero-point vibrational energy (Hartree): 0.168945
Internal energy at 0 K (Hartree): -403.085209
Internal energy at 298.15 K (Hartree): -403.074809
Enthalpy at 298.15 K (Hartree): -403.073865
Free energy at 298.15 K (Hartree): -403.12221
Heat capacity at 298.15 K (cal/mol K): 36.047
Atomization energy at 0 K (kcal/mol): -1886.519212258
Atomization energy at 298.15 K (kcal/mol): -1897.768566101
Atomization enthalpy at 298.15 K (kcal/mol): -1909.030470124
Atomization free energy at 298.15 K (kcal/mol): -1753.489186785