Molecule SMILES: CC1=CCC2NC12C=O
Rotational constants A, B, C (GHz): 2.44206, 1.63691, 1.12209
Dipole moment mu (Debye): 2.4636
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1106.3623
Zero-point vibrational energy (Hartree): 0.147628
Internal energy at 0 K (Hartree): -401.951428
Internal energy at 298.15 K (Hartree): -401.943193
Enthalpy at 298.15 K (Hartree): -401.942249
Free energy at 298.15 K (Hartree): -401.984038
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1802.9130506431
Atomization energy at 298.15 K (kcal/mol): -1813.7438559831
Atomization enthalpy at 298.15 K (kcal/mol): -1823.819767996
Atomization free energy at 298.15 K (kcal/mol): -1680.4985949231