Molecule SMILES: CC1CC2(O)C1NC2=O
Rotational constants A, B, C (GHz): 2.47768, 1.54751, 1.22638
Dipole moment mu (Debye): 4.8289
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1076.2447
Zero-point vibrational energy (Hartree): 0.147122
Internal energy at 0 K (Hartree): -439.090004
Internal energy at 298.15 K (Hartree): -439.081462
Enthalpy at 298.15 K (Hartree): -439.080518
Free energy at 298.15 K (Hartree): -439.12292
Heat capacity at 298.15 K (cal/mol K): 32.692
Atomization energy at 0 K (kcal/mol): -1753.1948850641
Atomization energy at 298.15 K (kcal/mol): -1763.832417632
Atomization enthalpy at 298.15 K (kcal/mol): -1773.908329645
Atomization free energy at 298.15 K (kcal/mol): -1630.7164234261