Molecule SMILES: CC1C2C3N(C)C1C23C
Rotational constants A, B, C (GHz): 2.5163, 1.59541, 1.20657
Dipole moment mu (Debye): 0.6679
Isotropic polarizability alpha (Bohr^3): 87.05
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1151.1208
Zero-point vibrational energy (Hartree): 0.19348
Internal energy at 0 K (Hartree): -367.14589
Internal energy at 298.15 K (Hartree): -367.136796
Enthalpy at 298.15 K (Hartree): -367.135852
Free energy at 298.15 K (Hartree): -367.179137
Heat capacity at 298.15 K (cal/mol K): 35.149
Atomization energy at 0 K (kcal/mol): -2060.930318736
Atomization energy at 298.15 K (kcal/mol): -2074.7769323301
Atomization enthalpy at 298.15 K (kcal/mol): -2087.224828363
Atomization free energy at 298.15 K (kcal/mol): -1912.4296863771