Molecule SMILES: COC1C=CCC1=NO
Rotational constants A, B, C (GHz): 2.48033, 1.30419, 0.90202
Dipole moment mu (Debye): 1.2881
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1288.4081
Zero-point vibrational energy (Hartree): 0.146217
Internal energy at 0 K (Hartree): -439.037891
Internal energy at 298.15 K (Hartree): -439.028854
Enthalpy at 298.15 K (Hartree): -439.02791
Free energy at 298.15 K (Hartree): -439.072331
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1720.4935085471
Atomization energy at 298.15 K (kcal/mol): -1730.8204241601
Atomization enthalpy at 298.15 K (kcal/mol): -1740.896336173
Atomization free energy at 298.15 K (kcal/mol): -1598.9713706251