Molecule SMILES: C1C(CO1)(CCC#N)O
Rotational constants A, B, C (GHz): 3.66196, 0.81988, 0.766
Dipole moment mu (Debye): 4.4938
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1484.2175
Zero-point vibrational energy (Hartree): 0.146397
Internal energy at 0 K (Hartree): -439.075692
Internal energy at 298.15 K (Hartree): -439.066473
Enthalpy at 298.15 K (Hartree): -439.065529
Free energy at 298.15 K (Hartree): -439.110478
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1744.213976256
Atomization energy at 298.15 K (kcal/mol): -1754.426685231
Atomization enthalpy at 298.15 K (kcal/mol): -1764.5025972441
Atomization free energy at 298.15 K (kcal/mol): -1622.908956448