Molecule SMILES: C1COCC=CC1=NO
Rotational constants A, B, C (GHz): 3.26179, 1.16785, 0.89601
Dipole moment mu (Debye): 0.8461
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1266.8948
Zero-point vibrational energy (Hartree): 0.148583
Internal energy at 0 K (Hartree): -439.04556
Internal energy at 298.15 K (Hartree): -439.037336
Enthalpy at 298.15 K (Hartree): -439.036392
Free energy at 298.15 K (Hartree): -439.078588
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1725.3058750681
Atomization energy at 298.15 K (kcal/mol): -1736.142955498
Atomization enthalpy at 298.15 K (kcal/mol): -1746.218867511
Atomization free energy at 298.15 K (kcal/mol): -1602.897694438