Molecule SMILES: CN1C2CC(C=O)C12
Rotational constants A, B, C (GHz): 3.20606, 2.02236, 1.59038
Dipole moment mu (Debye): 2.8425
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 851.4182
Zero-point vibrational energy (Hartree): 0.14114
Internal energy at 0 K (Hartree): -363.815329
Internal energy at 298.15 K (Hartree): -363.807627
Enthalpy at 298.15 K (Hartree): -363.806683
Free energy at 298.15 K (Hartree): -363.847608
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1621.3577542
Atomization energy at 298.15 K (kcal/mol): -1631.6338415841
Atomization enthalpy at 298.15 K (kcal/mol): -1641.117385101
Atomization free energy at 298.15 K (kcal/mol): -1507.862711406