Molecule SMILES: O=COC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.90478, 1.00973, 0.96672
Dipole moment mu (Debye): 2.2347
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1209.6657
Zero-point vibrational energy (Hartree): 0.125054
Internal energy at 0 K (Hartree): -437.843453
Internal energy at 298.15 K (Hartree): -437.836199
Enthalpy at 298.15 K (Hartree): -437.835255
Free energy at 298.15 K (Hartree): -437.876107
Heat capacity at 298.15 K (cal/mol K): 26.976
Atomization energy at 0 K (kcal/mol): -1598.8245335191
Atomization energy at 298.15 K (kcal/mol): -1608.4931921911
Atomization enthalpy at 298.15 K (kcal/mol): -1617.383112194
Atomization free energy at 298.15 K (kcal/mol): -1489.552626295