Molecule SMILES: CC12CC3C1N2C31CC1
Rotational constants A, B, C (GHz): 3.60058, 1.37662, 1.31839
Dipole moment mu (Debye): 1.523
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1076.7545
Zero-point vibrational energy (Hartree): 0.171095
Internal energy at 0 K (Hartree): -365.936329
Internal energy at 298.15 K (Hartree): -365.928594
Enthalpy at 298.15 K (Hartree): -365.927649
Free energy at 298.15 K (Hartree): -365.968009
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1929.771525101
Atomization energy at 298.15 K (kcal/mol): -1942.693817938
Atomization enthalpy at 298.15 K (kcal/mol): -1953.955094452
Atomization free energy at 298.15 K (kcal/mol): -1793.6585479111