Molecule SMILES: O=CN1CC1C#C
Rotational constants A, B, C (GHz): 4.75103, 2.0913, 1.6523
Dipole moment mu (Debye): 3.0232
Isotropic polarizability alpha (Bohr^3): 58.05
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 729.5581
Zero-point vibrational energy (Hartree): 0.088581
Internal energy at 0 K (Hartree): -323.32829
Internal energy at 298.15 K (Hartree): -323.321469
Enthalpy at 298.15 K (Hartree): -323.320525
Free energy at 298.15 K (Hartree): -323.359242
Heat capacity at 298.15 K (cal/mol K): 23.984
Atomization energy at 0 K (kcal/mol): -1220.269689125
Atomization energy at 298.15 K (kcal/mol): -1226.655220709
Atomization enthalpy at 298.15 K (kcal/mol): -1233.17441171
Atomization free energy at 298.15 K (kcal/mol): -1141.810983837