Molecule SMILES: CC12C3OC3C1N2C=O
Rotational constants A, B, C (GHz): 2.92215, 1.44914, 1.14009
Dipole moment mu (Debye): 4.6333
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1070.2133
Zero-point vibrational energy (Hartree): 0.121939
Internal energy at 0 K (Hartree): -437.801893
Internal energy at 298.15 K (Hartree): -437.79397
Enthalpy at 298.15 K (Hartree): -437.793026
Free energy at 298.15 K (Hartree): -437.834417
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1572.7452594791
Atomization energy at 298.15 K (kcal/mol): -1581.99411463
Atomization enthalpy at 298.15 K (kcal/mol): -1590.884034633
Atomization free energy at 298.15 K (kcal/mol): -1463.391776085