Molecule SMILES: NC(=O)C1COCC=C1
Rotational constants A, B, C (GHz): 3.48432, 1.10104, 0.99015
Dipole moment mu (Debye): 3.2814
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1231.8375
Zero-point vibrational energy (Hartree): 0.148557
Internal energy at 0 K (Hartree): -439.11992
Internal energy at 298.15 K (Hartree): -439.111179
Enthalpy at 298.15 K (Hartree): -439.110234
Free energy at 298.15 K (Hartree): -439.154257
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -1771.967444308
Atomization energy at 298.15 K (kcal/mol): -1782.480102585
Atomization enthalpy at 298.15 K (kcal/mol): -1792.555387089
Atomization free energy at 298.15 K (kcal/mol): -1650.380672959