Molecule SMILES: CC1N2CC2C2CC12O
Rotational constants A, B, C (GHz): 2.42164, 1.81405, 1.34886
Dipole moment mu (Debye): 2.1348
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1022.5901
Zero-point vibrational energy (Hartree): 0.171469
Internal energy at 0 K (Hartree): -403.106887
Internal energy at 298.15 K (Hartree): -403.098773
Enthalpy at 298.15 K (Hartree): -403.097829
Free energy at 298.15 K (Hartree): -403.138837
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1900.12235236
Atomization energy at 298.15 K (kcal/mol): -1912.8061917771
Atomization enthalpy at 298.15 K (kcal/mol): -1924.0680958
Atomization free energy at 298.15 K (kcal/mol): -1763.9227789281