Molecule SMILES: CC1CC11NC(=O)C=C1
Rotational constants A, B, C (GHz): 3.37654, 1.20265, 1.02309
Dipole moment mu (Debye): 4.6864
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1200.3874
Zero-point vibrational energy (Hartree): 0.14792
Internal energy at 0 K (Hartree): -401.987439
Internal energy at 298.15 K (Hartree): -401.979053
Enthalpy at 298.15 K (Hartree): -401.978109
Free energy at 298.15 K (Hartree): -402.02043
Heat capacity at 298.15 K (cal/mol K): 32.021
Atomization energy at 0 K (kcal/mol): -1825.510277242
Atomization energy at 298.15 K (kcal/mol): -1836.2463287231
Atomization enthalpy at 298.15 K (kcal/mol): -1846.322240736
Atomization free energy at 298.15 K (kcal/mol): -1703.334902451