Molecule SMILES: CC1CC2(C1)NC2CO
Rotational constants A, B, C (GHz): 3.44448, 0.9113, 0.83081
Dipole moment mu (Debye): 2.5191
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 1480.8594
Zero-point vibrational energy (Hartree): 0.194034
Internal energy at 0 K (Hartree): -404.311825
Internal energy at 298.15 K (Hartree): -404.302322
Enthalpy at 298.15 K (Hartree): -404.301377
Free energy at 298.15 K (Hartree): -404.34669
Heat capacity at 298.15 K (cal/mol K): 35.952
Atomization energy at 0 K (kcal/mol): -2028.380171888
Atomization energy at 298.15 K (kcal/mol): -2041.9695067921
Atomization enthalpy at 298.15 K (kcal/mol): -2054.416775316
Atomization free energy at 298.15 K (kcal/mol): -1880.6388254191