Molecule SMILES: CN1C2CC2(O)C1CO
Rotational constants A, B, C (GHz): 2.36995, 1.43124, 1.05655
Dipole moment mu (Debye): 1.0492
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1187.1203
Zero-point vibrational energy (Hartree): 0.169082
Internal energy at 0 K (Hartree): -440.21796
Internal energy at 298.15 K (Hartree): -440.208513
Enthalpy at 298.15 K (Hartree): -440.207569
Free energy at 298.15 K (Hartree): -440.251712
Heat capacity at 298.15 K (cal/mol K): 35.777
Atomization energy at 0 K (kcal/mol): -1833.145806754
Atomization energy at 298.15 K (kcal/mol): -1844.992549165
Atomization enthalpy at 298.15 K (kcal/mol): -1856.254453188
Atomization free energy at 298.15 K (kcal/mol): -1697.820980868