Molecule SMILES: CC1=CCCC1NC=O
Rotational constants A, B, C (GHz): 2.64305, 1.17952, 0.91337
Dipole moment mu (Debye): 3.6602
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1322.3639
Zero-point vibrational energy (Hartree): 0.171507
Internal energy at 0 K (Hartree): -403.198499
Internal energy at 298.15 K (Hartree): -403.18922
Enthalpy at 298.15 K (Hartree): -403.188276
Free energy at 298.15 K (Hartree): -403.233614
Heat capacity at 298.15 K (cal/mol K): 33.668
Atomization energy at 0 K (kcal/mol): -1957.6097068681
Atomization energy at 298.15 K (kcal/mol): -1969.5624983001
Atomization enthalpy at 298.15 K (kcal/mol): -1980.824402323
Atomization free energy at 298.15 K (kcal/mol): -1823.3961994211