Molecule SMILES: O=CN1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 4.37929, 0.99153, 0.87701
Dipole moment mu (Debye): 5.4001
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0837
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1260.3277
Zero-point vibrational energy (Hartree): 0.098181
Internal energy at 0 K (Hartree): -436.647583
Internal energy at 298.15 K (Hartree): -436.63889
Enthalpy at 298.15 K (Hartree): -436.637945
Free energy at 298.15 K (Hartree): -436.681922
Heat capacity at 298.15 K (cal/mol K): 30.338
Atomization energy at 0 K (kcal/mol): -1476.256965603
Atomization energy at 298.15 K (kcal/mol): -1483.2455333361
Atomization enthalpy at 298.15 K (kcal/mol): -1490.94883382
Atomization free energy at 298.15 K (kcal/mol): -1381.413372816