Molecule SMILES: O=CN1C2CCCCC12
Rotational constants A, B, C (GHz): 2.3835, 1.49668, 1.3737
Dipole moment mu (Debye): 3.6928
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1070.8495
Zero-point vibrational energy (Hartree): 0.173566
Internal energy at 0 K (Hartree): -403.165204
Internal energy at 298.15 K (Hartree): -403.157236
Enthalpy at 298.15 K (Hartree): -403.156291
Free energy at 298.15 K (Hartree): -403.197741
Heat capacity at 298.15 K (cal/mol K): 30.82
Atomization energy at 0 K (kcal/mol): -1936.716794713
Atomization energy at 298.15 K (kcal/mol): -1949.492250444
Atomization enthalpy at 298.15 K (kcal/mol): -1960.753526958
Atomization free energy at 298.15 K (kcal/mol): -1800.885569064