Molecule SMILES: O=CC1CN1CC#C
Rotational constants A, B, C (GHz): 3.06535, 1.54087, 1.23655
Dipole moment mu (Debye): 2.8932
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 988.6963
Zero-point vibrational energy (Hartree): 0.116393
Internal energy at 0 K (Hartree): -362.593802
Internal energy at 298.15 K (Hartree): -362.585665
Enthalpy at 298.15 K (Hartree): -362.58472
Free energy at 298.15 K (Hartree): -362.626616
Heat capacity at 298.15 K (cal/mol K): 29.222
Atomization energy at 0 K (kcal/mol): -1482.690187871
Atomization energy at 298.15 K (kcal/mol): -1490.9162033521
Atomization enthalpy at 298.15 K (kcal/mol): -1499.21312735
Atomization free energy at 298.15 K (kcal/mol): -1382.9018241641