Molecule SMILES: CCC1NC(=O)C(C)=C1
Rotational constants A, B, C (GHz): 3.24406, 1.06841, 0.85153
Dipole moment mu (Debye): 3.8924
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1405.7847
Zero-point vibrational energy (Hartree): 0.170691
Internal energy at 0 K (Hartree): -403.216011
Internal energy at 298.15 K (Hartree): -403.206467
Enthalpy at 298.15 K (Hartree): -403.205523
Free energy at 298.15 K (Hartree): -403.250635
Heat capacity at 298.15 K (cal/mol K): 34.877
Atomization energy at 0 K (kcal/mol): -1968.598644476
Atomization energy at 298.15 K (kcal/mol): -1980.385146023
Atomization enthalpy at 298.15 K (kcal/mol): -1991.6470500461
Atomization free energy at 298.15 K (kcal/mol): -1834.07703011