Molecule SMILES: CCC1=C(CNC1=O)C
Rotational constants A, B, C (GHz): 1.95787, 1.67094, 0.97448
Dipole moment mu (Debye): 4.1133
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1255.8721
Zero-point vibrational energy (Hartree): 0.170591
Internal energy at 0 K (Hartree): -403.219367
Internal energy at 298.15 K (Hartree): -403.209582
Enthalpy at 298.15 K (Hartree): -403.208638
Free energy at 298.15 K (Hartree): -403.254546
Heat capacity at 298.15 K (cal/mol K): 35.075
Atomization energy at 0 K (kcal/mol): -1970.70456468
Atomization energy at 298.15 K (kcal/mol): -1982.3398365581
Atomization enthalpy at 298.15 K (kcal/mol): -1993.601740581
Atomization free energy at 298.15 K (kcal/mol): -1836.5312178091