Molecule SMILES: N=C1CCC2CC(C2)O1
Rotational constants A, B, C (GHz): 2.71648, 1.6625, 1.30417
Dipole moment mu (Debye): 3.1622
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1037.1738
Zero-point vibrational energy (Hartree): 0.174201
Internal energy at 0 K (Hartree): -403.154535
Internal energy at 298.15 K (Hartree): -403.147146
Enthalpy at 298.15 K (Hartree): -403.146202
Free energy at 298.15 K (Hartree): -403.186225
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1930.021901192
Atomization energy at 298.15 K (kcal/mol): -1943.1606846341
Atomization enthalpy at 298.15 K (kcal/mol): -1954.422588657
Atomization free energy at 298.15 K (kcal/mol): -1793.65917542