Molecule SMILES: CC1C2C(O)C2N1C=O
Rotational constants A, B, C (GHz): 2.6106, 1.36506, 1.19764
Dipole moment mu (Debye): 3.1682
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1105.9692
Zero-point vibrational energy (Hartree): 0.146838
Internal energy at 0 K (Hartree): -439.064201
Internal energy at 298.15 K (Hartree): -439.055544
Enthalpy at 298.15 K (Hartree): -439.0546
Free energy at 298.15 K (Hartree): -439.097653
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1737.0032703371
Atomization energy at 298.15 K (kcal/mol): -1747.56863937
Atomization enthalpy at 298.15 K (kcal/mol): -1757.644551383
Atomization free energy at 298.15 K (kcal/mol): -1614.861153523