Molecule SMILES: CC1=C2CN3C2C3(C)C1
Rotational constants A, B, C (GHz): 2.97764, 1.65897, 1.26251
Dipole moment mu (Debye): 1.4099
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1062.7681
Zero-point vibrational energy (Hartree): 0.169814
Internal energy at 0 K (Hartree): -365.904098
Internal energy at 298.15 K (Hartree): -365.895804
Enthalpy at 298.15 K (Hartree): -365.89486
Free energy at 298.15 K (Hartree): -365.936308
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1909.546282522
Atomization energy at 298.15 K (kcal/mol): -1922.117797828
Atomization enthalpy at 298.15 K (kcal/mol): -1933.379701851
Atomization free energy at 298.15 K (kcal/mol): -1773.765885102