Molecule SMILES: CN(C=O)C1CCC=C1
Rotational constants A, B, C (GHz): 3.24951, 1.0518, 0.93077
Dipole moment mu (Debye): 4.1562
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1327.5641
Zero-point vibrational energy (Hartree): 0.171578
Internal energy at 0 K (Hartree): -403.183549
Internal energy at 298.15 K (Hartree): -403.17446
Enthalpy at 298.15 K (Hartree): -403.173516
Free energy at 298.15 K (Hartree): -403.218326
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -1948.2284473181
Atomization energy at 298.15 K (kcal/mol): -1960.30046546
Atomization enthalpy at 298.15 K (kcal/mol): -1971.562369483
Atomization free energy at 298.15 K (kcal/mol): -1813.802841829