Molecule SMILES: C1C=CC(=O)CC1=NO
Rotational constants A, B, C (GHz): 3.23849, 1.17467, 0.91344
Dipole moment mu (Debye): 3.4612
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1223.368
Zero-point vibrational energy (Hartree): 0.124206
Internal energy at 0 K (Hartree): -437.882269
Internal energy at 298.15 K (Hartree): -437.874235
Enthalpy at 298.15 K (Hartree): -437.873291
Free energy at 298.15 K (Hartree): -437.915267
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1623.1819228631
Atomization energy at 298.15 K (kcal/mol): -1632.361124515
Atomization enthalpy at 298.15 K (kcal/mol): -1641.251044518
Atomization free energy at 298.15 K (kcal/mol): -1514.125878735