Molecule SMILES: OC1C2CC=CN2C1=O
Rotational constants A, B, C (GHz): 2.62183, 1.79359, 1.27887
Dipole moment mu (Debye): 2.1453
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 978.2541
Zero-point vibrational energy (Hartree): 0.125474
Internal energy at 0 K (Hartree): -437.895657
Internal energy at 298.15 K (Hartree): -437.888072
Enthalpy at 298.15 K (Hartree): -437.887127
Free energy at 298.15 K (Hartree): -437.927985
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1631.5830133551
Atomization energy at 298.15 K (kcal/mol): -1641.0439665481
Atomization enthalpy at 298.15 K (kcal/mol): -1649.933259042
Atomization free energy at 298.15 K (kcal/mol): -1522.106538197