Molecule SMILES: CC1(C)C2N1CC2=O
Rotational constants A, B, C (GHz): 4.0526, 1.57839, 1.53764
Dipole moment mu (Debye): 2.5695
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 909.0489
Zero-point vibrational energy (Hartree): 0.140803
Internal energy at 0 K (Hartree): -363.840395
Internal energy at 298.15 K (Hartree): -363.832654
Enthalpy at 298.15 K (Hartree): -363.831709
Free energy at 298.15 K (Hartree): -363.872003
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1637.086894794
Atomization energy at 298.15 K (kcal/mol): -1647.338509327
Atomization enthalpy at 298.15 K (kcal/mol): -1656.821425335
Atomization free energy at 298.15 K (kcal/mol): -1523.1707934611