Molecule SMILES: CC1C2C1C1NC2C1=O
Rotational constants A, B, C (GHz): 3.08221, 1.4682, 1.25544
Dipole moment mu (Debye): 3.6947
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1054.5712
Zero-point vibrational energy (Hartree): 0.148886
Internal energy at 0 K (Hartree): -401.906873
Internal energy at 298.15 K (Hartree): -401.899492
Enthalpy at 298.15 K (Hartree): -401.898548
Free energy at 298.15 K (Hartree): -401.938442
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1774.9543871481
Atomization energy at 298.15 K (kcal/mol): -1786.3210851741
Atomization enthalpy at 298.15 K (kcal/mol): -1796.396997187
Atomization free energy at 298.15 K (kcal/mol): -1651.8866945591