Molecule SMILES: CC1C2C3C2C2(C)C1N32
Rotational constants A, B, C (GHz): 2.74752, 1.77774, 1.46136
Dipole moment mu (Debye): 1.7682
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 999.7669
Zero-point vibrational energy (Hartree): 0.17193
Internal energy at 0 K (Hartree): -365.968215
Internal energy at 298.15 K (Hartree): -365.960597
Enthalpy at 298.15 K (Hartree): -365.959653
Free energy at 298.15 K (Hartree): -365.999793
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1949.780277075
Atomization energy at 298.15 K (kcal/mol): -1962.7759884651
Atomization enthalpy at 298.15 K (kcal/mol): -1974.037892488
Atomization free energy at 298.15 K (kcal/mol): -1813.6032939671