Molecule SMILES: CC1C2N1C1C(C)C21C
Rotational constants A, B, C (GHz): 2.46988, 1.41201, 1.11919
Dipole moment mu (Debye): 1.582
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1228.8162
Zero-point vibrational energy (Hartree): 0.192944
Internal energy at 0 K (Hartree): -367.129663
Internal energy at 298.15 K (Hartree): -367.120357
Enthalpy at 298.15 K (Hartree): -367.119413
Free energy at 298.15 K (Hartree): -367.162972
Heat capacity at 298.15 K (cal/mol K): 36.091
Atomization energy at 0 K (kcal/mol): -2050.747730193
Atomization energy at 298.15 K (kcal/mol): -2064.4613118791
Atomization enthalpy at 298.15 K (kcal/mol): -2076.909207912
Atomization free energy at 298.15 K (kcal/mol): -1902.286003392