Molecule SMILES: CC12CCC1=CC1NC21
Rotational constants A, B, C (GHz): 2.67199, 1.74459, 1.46984
Dipole moment mu (Debye): 1.1058
Isotropic polarizability alpha (Bohr^3): 84.7
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 997.6057
Zero-point vibrational energy (Hartree): 0.172823
Internal energy at 0 K (Hartree): -365.968186
Internal energy at 298.15 K (Hartree): -365.960659
Enthalpy at 298.15 K (Hartree): -365.959714
Free energy at 298.15 K (Hartree): -365.999563
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1949.7620793141
Atomization energy at 298.15 K (kcal/mol): -1962.8148940231
Atomization enthalpy at 298.15 K (kcal/mol): -1974.076170537
Atomization free energy at 298.15 K (kcal/mol): -1813.4589668971