Molecule SMILES: CC1C=CCCN1C=O
Rotational constants A, B, C (GHz): 2.27713, 1.50718, 1.05889
Dipole moment mu (Debye): 3.7691
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1189.489
Zero-point vibrational energy (Hartree): 0.172457
Internal energy at 0 K (Hartree): -403.19345
Internal energy at 298.15 K (Hartree): -403.184853
Enthalpy at 298.15 K (Hartree): -403.183909
Free energy at 298.15 K (Hartree): -403.226904
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1954.4414139271
Atomization energy at 298.15 K (kcal/mol): -1966.8221664971
Atomization enthalpy at 298.15 K (kcal/mol): -1978.08407052
Atomization free energy at 298.15 K (kcal/mol): -1819.1856140311