Molecule SMILES: CC1C2CC3N1C23C=O
Rotational constants A, B, C (GHz): 3.52805, 1.25106, 1.17841
Dipole moment mu (Debye): 3.0523
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1114.6997
Zero-point vibrational energy (Hartree): 0.147568
Internal energy at 0 K (Hartree): -401.896921
Internal energy at 298.15 K (Hartree): -401.889029
Enthalpy at 298.15 K (Hartree): -401.888085
Free energy at 298.15 K (Hartree): -401.929468
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1768.7094175801
Atomization energy at 298.15 K (kcal/mol): -1779.7554585071
Atomization enthalpy at 298.15 K (kcal/mol): -1789.83137052
Atomization free energy at 298.15 K (kcal/mol): -1646.2554287931