Molecule SMILES: CCC1=CNC(=O)CC1
Rotational constants A, B, C (GHz): 4.02051, 0.95768, 0.83851
Dipole moment mu (Debye): 3.3106
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1413.2427
Zero-point vibrational energy (Hartree): 0.172248
Internal energy at 0 K (Hartree): -403.2123
Internal energy at 298.15 K (Hartree): -403.203369
Enthalpy at 298.15 K (Hartree): -403.202425
Free energy at 298.15 K (Hartree): -403.246259
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1966.2699585771
Atomization energy at 298.15 K (kcal/mol): -1978.4411231411
Atomization enthalpy at 298.15 K (kcal/mol): -1989.703027164
Atomization free energy at 298.15 K (kcal/mol): -1831.331050726