Molecule SMILES: CCC(=NO)C(C)OC
Rotational constants A, B, C (GHz): 1.97136, 1.16142, 0.8543
Dipole moment mu (Debye): 1.1247
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1477.1279
Zero-point vibrational energy (Hartree): 0.190401
Internal energy at 0 K (Hartree): -441.441247
Internal energy at 298.15 K (Hartree): -441.429985
Enthalpy at 298.15 K (Hartree): -441.42904
Free energy at 298.15 K (Hartree): -441.477878
Heat capacity at 298.15 K (cal/mol K): 40.084
Atomization energy at 0 K (kcal/mol): -1972.917788923
Atomization energy at 298.15 K (kcal/mol): -1985.402707987
Atomization enthalpy at 298.15 K (kcal/mol): -1997.849976511
Atomization free energy at 298.15 K (kcal/mol): -1826.028599676