Molecule SMILES: CC1C2COC12C(N)=O
Rotational constants A, B, C (GHz): 2.67775, 1.40223, 1.16013
Dipole moment mu (Debye): 2.6313
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1122.2444
Zero-point vibrational energy (Hartree): 0.14704
Internal energy at 0 K (Hartree): -439.083666
Internal energy at 298.15 K (Hartree): -439.074757
Enthalpy at 298.15 K (Hartree): -439.073813
Free energy at 298.15 K (Hartree): -439.11723
Heat capacity at 298.15 K (cal/mol K): 33.172
Atomization energy at 0 K (kcal/mol): -1749.2177330221
Atomization energy at 298.15 K (kcal/mol): -1759.624969787
Atomization enthalpy at 298.15 K (kcal/mol): -1769.7008818
Atomization free energy at 298.15 K (kcal/mol): -1627.1458972161