Molecule SMILES: CC12C=CCC1NC2=O
Rotational constants A, B, C (GHz): 2.51864, 1.64793, 1.40606
Dipole moment mu (Debye): 3.6297
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1009.3612
Zero-point vibrational energy (Hartree): 0.148602
Internal energy at 0 K (Hartree): -401.990643
Internal energy at 298.15 K (Hartree): -401.982605
Enthalpy at 298.15 K (Hartree): -401.98166
Free energy at 298.15 K (Hartree): -402.023006
Heat capacity at 298.15 K (cal/mol K): 30.967
Atomization energy at 0 K (kcal/mol): -1827.520816078
Atomization energy at 298.15 K (kcal/mol): -1838.4752406911
Atomization enthalpy at 298.15 K (kcal/mol): -1848.550525195
Atomization free energy at 298.15 K (kcal/mol): -1704.9513656351