Molecule SMILES: CC(=NO)C1(C)CCO1
Rotational constants A, B, C (GHz): 2.62449, 1.17908, 1.08024
Dipole moment mu (Debye): 1.1381
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1242.4275
Zero-point vibrational energy (Hartree): 0.16801
Internal energy at 0 K (Hartree): -440.235226
Internal energy at 298.15 K (Hartree): -440.225181
Enthalpy at 298.15 K (Hartree): -440.224237
Free energy at 298.15 K (Hartree): -440.270666
Heat capacity at 298.15 K (cal/mol K): 36.43
Atomization energy at 0 K (kcal/mol): -1843.9803771481
Atomization energy at 298.15 K (kcal/mol): -1855.451869177
Atomization enthalpy at 298.15 K (kcal/mol): -1866.7137732
Atomization free energy at 298.15 K (kcal/mol): -1709.714786454