Molecule SMILES: CC1N2C3CC2(C)C13C
Rotational constants A, B, C (GHz): 2.32584, 1.56443, 1.44335
Dipole moment mu (Debye): 1.8189
Isotropic polarizability alpha (Bohr^3): 86.8
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0897
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1103.2969
Zero-point vibrational energy (Hartree): 0.192776
Internal energy at 0 K (Hartree): -367.137732
Internal energy at 298.15 K (Hartree): -367.128635
Enthalpy at 298.15 K (Hartree): -367.12769
Free energy at 298.15 K (Hartree): -367.170653
Heat capacity at 298.15 K (cal/mol K): 35.613
Atomization energy at 0 K (kcal/mol): -2055.811100314
Atomization energy at 298.15 K (kcal/mol): -2069.655831381
Atomization enthalpy at 298.15 K (kcal/mol): -2082.103099905
Atomization free energy at 298.15 K (kcal/mol): -1907.105900021