Molecule SMILES: CC1C2C3C(C)C1N23
Rotational constants A, B, C (GHz): 2.72804, 2.52028, 1.69037
Dipole moment mu (Debye): 1.7849
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 854.107
Zero-point vibrational energy (Hartree): 0.166546
Internal energy at 0 K (Hartree): -327.870348
Internal energy at 298.15 K (Hartree): -327.862907
Enthalpy at 298.15 K (Hartree): -327.861963
Free energy at 298.15 K (Hartree): -327.901832
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1792.21590472
Atomization energy at 298.15 K (kcal/mol): -1804.4335049501
Atomization enthalpy at 298.15 K (kcal/mol): -1815.103040477
Atomization free energy at 298.15 K (kcal/mol): -1665.1070541711