Molecule SMILES: CC1OC1C#N
Rotational constants A, B, C (GHz): 6.69577, 2.91901, 2.30451
Dipole moment mu (Debye): 3.7031
Isotropic polarizability alpha (Bohr^3): 47.35
HOMO energy (Hartree): -0.2985
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 546.1016
Zero-point vibrational energy (Hartree): 0.083973
Internal energy at 0 K (Hartree): -285.281493
Internal energy at 298.15 K (Hartree): -285.275526
Enthalpy at 298.15 K (Hartree): -285.274582
Free energy at 298.15 K (Hartree): -285.310917
Heat capacity at 298.15 K (cal/mol K): 20.526
Atomization energy at 0 K (kcal/mol): -1094.7522014
Atomization energy at 298.15 K (kcal/mol): -1100.784445417
Atomization enthalpy at 298.15 K (kcal/mol): -1106.711267922
Atomization free energy at 298.15 K (kcal/mol): -1024.461780765