Molecule SMILES: CC1C2C3N2C1C3(C)C
Rotational constants A, B, C (GHz): 2.57296, 1.67174, 1.28966
Dipole moment mu (Debye): 1.6963
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1096.3043
Zero-point vibrational energy (Hartree): 0.194063
Internal energy at 0 K (Hartree): -367.160231
Internal energy at 298.15 K (Hartree): -367.151416
Enthalpy at 298.15 K (Hartree): -367.150471
Free energy at 298.15 K (Hartree): -367.193077
Heat capacity at 298.15 K (cal/mol K): 34.777
Atomization energy at 0 K (kcal/mol): -2069.929425305
Atomization energy at 298.15 K (kcal/mol): -2083.95111391
Atomization enthalpy at 298.15 K (kcal/mol): -2096.398382434
Atomization free energy at 298.15 K (kcal/mol): -1921.1771618371