Molecule SMILES: CN1C2CC(O)(C=O)C12
Rotational constants A, B, C (GHz): 2.26027, 1.75133, 1.23134
Dipole moment mu (Debye): 2.4118
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1048.4168
Zero-point vibrational energy (Hartree): 0.145057
Internal energy at 0 K (Hartree): -439.030732
Internal energy at 298.15 K (Hartree): -439.021845
Enthalpy at 298.15 K (Hartree): -439.0209
Free energy at 298.15 K (Hartree): -439.064079
Heat capacity at 298.15 K (cal/mol K): 33.312
Atomization energy at 0 K (kcal/mol): -1716.001171616
Atomization energy at 298.15 K (kcal/mol): -1726.422213579
Atomization enthalpy at 298.15 K (kcal/mol): -1736.497498083
Atomization free energy at 298.15 K (kcal/mol): -1593.793166357