Molecule SMILES: CC1OC11CNC1C=O
Rotational constants A, B, C (GHz): 2.29119, 1.37511, 1.03521
Dipole moment mu (Debye): 2.9394
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1203.4979
Zero-point vibrational energy (Hartree): 0.145341
Internal energy at 0 K (Hartree): -439.048041
Internal energy at 298.15 K (Hartree): -439.038946
Enthalpy at 298.15 K (Hartree): -439.038002
Free energy at 298.15 K (Hartree): -439.082744
Heat capacity at 298.15 K (cal/mol K): 32.594
Atomization energy at 0 K (kcal/mol): -1726.8627248971
Atomization energy at 298.15 K (kcal/mol): -1737.153244988
Atomization enthalpy at 298.15 K (kcal/mol): -1747.229157001
Atomization free energy at 298.15 K (kcal/mol): -1605.505621842