Molecule SMILES: CC12C3C=CC1(C)CN23
Rotational constants A, B, C (GHz): 2.14723, 2.11137, 1.58855
Dipole moment mu (Debye): 1.6163
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 975.2137
Zero-point vibrational energy (Hartree): 0.171147
Internal energy at 0 K (Hartree): -365.980422
Internal energy at 298.15 K (Hartree): -365.972405
Enthalpy at 298.15 K (Hartree): -365.971461
Free energy at 298.15 K (Hartree): -366.012166
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1957.440279438
Atomization energy at 298.15 K (kcal/mol): -1970.1856147371
Atomization enthalpy at 298.15 K (kcal/mol): -1981.44751876
Atomization free energy at 298.15 K (kcal/mol): -1821.3674628241