Molecule SMILES: CC(C)C1OCC1=NO
Rotational constants A, B, C (GHz): 2.71364, 1.11675, 0.83431
Dipole moment mu (Debye): 1.1045
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1399.8575
Zero-point vibrational energy (Hartree): 0.168349
Internal energy at 0 K (Hartree): -440.227677
Internal energy at 298.15 K (Hartree): -440.217797
Enthalpy at 298.15 K (Hartree): -440.216852
Free energy at 298.15 K (Hartree): -440.262545
Heat capacity at 298.15 K (cal/mol K): 36.06
Atomization energy at 0 K (kcal/mol): -1839.2433117071
Atomization energy at 298.15 K (kcal/mol): -1850.8183427211
Atomization enthalpy at 298.15 K (kcal/mol): -1862.0796192351
Atomization free energy at 298.15 K (kcal/mol): -1704.618785865