Molecule SMILES: CNC12CCC1OC2=O
Rotational constants A, B, C (GHz): 2.25113, 1.72919, 1.21467
Dipole moment mu (Debye): 3.2751
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1073.1691
Zero-point vibrational energy (Hartree): 0.148103
Internal energy at 0 K (Hartree): -439.083375
Internal energy at 298.15 K (Hartree): -439.074981
Enthalpy at 298.15 K (Hartree): -439.074037
Free energy at 298.15 K (Hartree): -439.116567
Heat capacity at 298.15 K (cal/mol K): 31.13
Atomization energy at 0 K (kcal/mol): -1749.035127903
Atomization energy at 298.15 K (kcal/mol): -1759.765531803
Atomization enthalpy at 298.15 K (kcal/mol): -1769.841443816
Atomization free energy at 298.15 K (kcal/mol): -1626.729858749