Molecule SMILES: O=CC1(CN=CO1)C#N
Rotational constants A, B, C (GHz): 2.1735, 1.71606, 1.25263
Dipole moment mu (Debye): 2.1484
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 992.2451
Zero-point vibrational energy (Hartree): 0.088495
Internal energy at 0 K (Hartree): -452.761993
Internal energy at 298.15 K (Hartree): -452.7541
Enthalpy at 298.15 K (Hartree): -452.753156
Free energy at 298.15 K (Hartree): -452.795405
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1399.4460989491
Atomization energy at 298.15 K (kcal/mol): -1406.047493629
Atomization enthalpy at 298.15 K (kcal/mol): -1413.158425617
Atomization free energy at 298.15 K (kcal/mol): -1310.398179286