Molecule SMILES: O=CNC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 5.00935, 0.963, 0.91257
Dipole moment mu (Debye): 2.8679
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1250.5302
Zero-point vibrational energy (Hartree): 0.12371
Internal energy at 0 K (Hartree): -437.896253
Internal energy at 298.15 K (Hartree): -437.888122
Enthalpy at 298.15 K (Hartree): -437.887178
Free energy at 298.15 K (Hartree): -437.929855
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1631.957008719
Atomization energy at 298.15 K (kcal/mol): -1641.0753419981
Atomization enthalpy at 298.15 K (kcal/mol): -1649.965262001
Atomization free energy at 298.15 K (kcal/mol): -1523.279980027