Molecule SMILES: CCC1OC(C)C1=NO
Rotational constants A, B, C (GHz): 2.58696, 1.10251, 0.87281
Dipole moment mu (Debye): 1.0003
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1398.0515
Zero-point vibrational energy (Hartree): 0.168178
Internal energy at 0 K (Hartree): -440.233791
Internal energy at 298.15 K (Hartree): -440.223729
Enthalpy at 298.15 K (Hartree): -440.222785
Free energy at 298.15 K (Hartree): -440.269101
Heat capacity at 298.15 K (cal/mol K): 36.273
Atomization energy at 0 K (kcal/mol): -1843.0799017331
Atomization energy at 298.15 K (kcal/mol): -1854.540726109
Atomization enthalpy at 298.15 K (kcal/mol): -1865.802630132
Atomization free energy at 298.15 K (kcal/mol): -1708.732734869