Molecule SMILES: OC12CCC1(NC2)C=O
Rotational constants A, B, C (GHz): 2.27239, 1.51758, 1.46944
Dipole moment mu (Debye): 1.7873
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1024.8014
Zero-point vibrational energy (Hartree): 0.146566
Internal energy at 0 K (Hartree): -439.052727
Internal energy at 298.15 K (Hartree): -439.044209
Enthalpy at 298.15 K (Hartree): -439.043265
Free energy at 298.15 K (Hartree): -439.086011
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1729.803232071
Atomization energy at 298.15 K (kcal/mol): -1740.455824855
Atomization enthalpy at 298.15 K (kcal/mol): -1750.531736868
Atomization free energy at 298.15 K (kcal/mol): -1607.5556937451