Molecule SMILES: N#CCC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.77877, 0.95348, 0.86332
Dipole moment mu (Debye): 5.6781
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1323.4378
Zero-point vibrational energy (Hartree): 0.123197
Internal energy at 0 K (Hartree): -437.848186
Internal energy at 298.15 K (Hartree): -437.839724
Enthalpy at 298.15 K (Hartree): -437.83878
Free energy at 298.15 K (Hartree): -437.882379
Heat capacity at 298.15 K (cal/mol K): 30.023
Atomization energy at 0 K (kcal/mol): -1601.794533616
Atomization energy at 298.15 K (kcal/mol): -1610.705161416
Atomization enthalpy at 298.15 K (kcal/mol): -1619.595081419
Atomization free energy at 298.15 K (kcal/mol): -1493.488362743