Molecule SMILES: CN=COC(C)CCO
Rotational constants A, B, C (GHz): 2.62283, 0.70244, 0.57964
Dipole moment mu (Debye): 2.1677
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1957.0305
Zero-point vibrational energy (Hartree): 0.190824
Internal energy at 0 K (Hartree): -441.480307
Internal energy at 298.15 K (Hartree): -441.468959
Enthalpy at 298.15 K (Hartree): -441.468015
Free energy at 298.15 K (Hartree): -441.518004
Heat capacity at 298.15 K (cal/mol K): 39.312
Atomization energy at 0 K (kcal/mol): -1997.428290463
Atomization energy at 298.15 K (kcal/mol): -2009.859243753
Atomization enthalpy at 298.15 K (kcal/mol): -2022.307139786
Atomization free energy at 298.15 K (kcal/mol): -1851.20802581