Molecule SMILES: CC1N2C3CC3C12C
Rotational constants A, B, C (GHz): 2.70648, 2.44129, 1.67782
Dipole moment mu (Debye): 1.5026
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 869.44
Zero-point vibrational energy (Hartree): 0.164999
Internal energy at 0 K (Hartree): -327.836257
Internal energy at 298.15 K (Hartree): -327.828503
Enthalpy at 298.15 K (Hartree): -327.827559
Free energy at 298.15 K (Hartree): -327.867734
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1770.823495401
Atomization energy at 298.15 K (kcal/mol): -1782.844685314
Atomization enthalpy at 298.15 K (kcal/mol): -1793.514220841
Atomization free energy at 298.15 K (kcal/mol): -1643.710252289