Molecule SMILES: CC1C2N1CC=C2C=O
Rotational constants A, B, C (GHz): 2.6227, 1.34918, 0.95896
Dipole moment mu (Debye): 3.0484
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1231.006
Zero-point vibrational energy (Hartree): 0.147451
Internal energy at 0 K (Hartree): -401.947787
Internal energy at 298.15 K (Hartree): -401.939579
Enthalpy at 298.15 K (Hartree): -401.938635
Free energy at 298.15 K (Hartree): -401.980661
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1800.628290374
Atomization energy at 298.15 K (kcal/mol): -1811.476038457
Atomization enthalpy at 298.15 K (kcal/mol): -1821.55195047
Atomization free energy at 298.15 K (kcal/mol): -1678.37949703