Molecule SMILES: COCC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.87395, 0.87503, 0.83784
Dipole moment mu (Debye): 4.3299
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1406.9653
Zero-point vibrational energy (Hartree): 0.146861
Internal energy at 0 K (Hartree): -439.064256
Internal energy at 298.15 K (Hartree): -439.055499
Enthalpy at 298.15 K (Hartree): -439.054555
Free energy at 298.15 K (Hartree): -439.098321
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1737.0377833321
Atomization energy at 298.15 K (kcal/mol): -1747.540401465
Atomization enthalpy at 298.15 K (kcal/mol): -1757.616313478
Atomization free energy at 298.15 K (kcal/mol): -1615.280329535