Molecule SMILES: CC1(CN1)C1OC1CO
Rotational constants A, B, C (GHz): 2.98583, 1.01828, 0.97097
Dipole moment mu (Debye): 2.0271
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1320.4984
Zero-point vibrational energy (Hartree): 0.169397
Internal energy at 0 K (Hartree): -440.227735
Internal energy at 298.15 K (Hartree): -440.218111
Enthalpy at 298.15 K (Hartree): -440.217167
Free energy at 298.15 K (Hartree): -440.263553
Heat capacity at 298.15 K (cal/mol K): 35.222
Atomization energy at 0 K (kcal/mol): -1839.279707229
Atomization energy at 298.15 K (kcal/mol): -1851.0153805471
Atomization enthalpy at 298.15 K (kcal/mol): -1862.27728457
Atomization free energy at 298.15 K (kcal/mol): -1705.251314937