Molecule SMILES: CC1C2C(=N)OC12C=O
Rotational constants A, B, C (GHz): 2.38512, 1.50897, 1.11054
Dipole moment mu (Debye): 3.527
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1110.599
Zero-point vibrational energy (Hartree): 0.122576
Internal energy at 0 K (Hartree): -437.866473
Internal energy at 298.15 K (Hartree): -437.85817
Enthalpy at 298.15 K (Hartree): -437.857226
Free energy at 298.15 K (Hartree): -437.899574
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1613.269790699
Atomization energy at 298.15 K (kcal/mol): -1622.28019243
Atomization enthalpy at 298.15 K (kcal/mol): -1631.1701124331
Atomization free energy at 298.15 K (kcal/mol): -1504.278379998