Molecule SMILES: CCC(=NO)C1(CC1)O
Rotational constants A, B, C (GHz): 2.14806, 1.37269, 0.98527
Dipole moment mu (Debye): 1.1944
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1280.4376
Zero-point vibrational energy (Hartree): 0.168509
Internal energy at 0 K (Hartree): -440.230337
Internal energy at 298.15 K (Hartree): -440.220572
Enthalpy at 298.15 K (Hartree): -440.219628
Free energy at 298.15 K (Hartree): -440.264855
Heat capacity at 298.15 K (cal/mol K): 37.1
Atomization energy at 0 K (kcal/mol): -1840.9124856471
Atomization energy at 298.15 K (kcal/mol): -1852.559680196
Atomization enthalpy at 298.15 K (kcal/mol): -1863.821584219
Atomization free energy at 298.15 K (kcal/mol): -1706.068331655