Molecule SMILES: CC1C2C1N1C2CC1=O
Rotational constants A, B, C (GHz): 3.12598, 1.42205, 1.22404
Dipole moment mu (Debye): 3.6872
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1075.2164
Zero-point vibrational energy (Hartree): 0.148085
Internal energy at 0 K (Hartree): -401.912552
Internal energy at 298.15 K (Hartree): -401.90497
Enthalpy at 298.15 K (Hartree): -401.904025
Free energy at 298.15 K (Hartree): -401.944465
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1778.518010759
Atomization energy at 298.15 K (kcal/mol): -1789.7585794761
Atomization enthalpy at 298.15 K (kcal/mol): -1799.83386398
Atomization free energy at 298.15 K (kcal/mol): -1655.666181266