Molecule SMILES: CN1C2C1C1(CC1)C2=O
Rotational constants A, B, C (GHz): 2.84069, 1.40763, 1.07844
Dipole moment mu (Debye): 3.5619
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1158.1185
Zero-point vibrational energy (Hartree): 0.14637
Internal energy at 0 K (Hartree): -401.895596
Internal energy at 298.15 K (Hartree): -401.887337
Enthalpy at 298.15 K (Hartree): -401.886393
Free energy at 298.15 K (Hartree): -401.928274
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1767.8779681551
Atomization energy at 298.15 K (kcal/mol): -1778.6937132791
Atomization enthalpy at 298.15 K (kcal/mol): -1788.769625292
Atomization free energy at 298.15 K (kcal/mol): -1645.506183047