Molecule SMILES: CCOC1CCC1=NO
Rotational constants A, B, C (GHz): 2.45817, 1.03333, 0.76988
Dipole moment mu (Debye): 0.6173
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1514.4436
Zero-point vibrational energy (Hartree): 0.168506
Internal energy at 0 K (Hartree): -440.225466
Internal energy at 298.15 K (Hartree): -440.215518
Enthalpy at 298.15 K (Hartree): -440.214574
Free energy at 298.15 K (Hartree): -440.261349
Heat capacity at 298.15 K (cal/mol K): 35.563
Atomization energy at 0 K (kcal/mol): -1837.8558893081
Atomization energy at 298.15 K (kcal/mol): -1849.38824971
Atomization enthalpy at 298.15 K (kcal/mol): -1860.650153733
Atomization free energy at 298.15 K (kcal/mol): -1703.8682851011