Molecule SMILES: CC12CC(C=C1)C1NC21
Rotational constants A, B, C (GHz): 2.57177, 1.95076, 1.66051
Dipole moment mu (Debye): 1.5005
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 935.4063
Zero-point vibrational energy (Hartree): 0.173389
Internal energy at 0 K (Hartree): -365.981276
Internal energy at 298.15 K (Hartree): -365.97422
Enthalpy at 298.15 K (Hartree): -365.973275
Free energy at 298.15 K (Hartree): -366.012015
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1957.976172124
Atomization energy at 298.15 K (kcal/mol): -1971.3245435721
Atomization enthalpy at 298.15 K (kcal/mol): -1982.585820086
Atomization free energy at 298.15 K (kcal/mol): -1821.2727089651