Molecule SMILES: CC1(O)CC(O)C1=NO
Rotational constants A, B, C (GHz): 2.30754, 1.3612, 1.06618
Dipole moment mu (Debye): 1.9301
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1183.8373
Zero-point vibrational energy (Hartree): 0.144308
Internal energy at 0 K (Hartree): -476.162019
Internal energy at 298.15 K (Hartree): -476.152266
Enthalpy at 298.15 K (Hartree): -476.151322
Free energy at 298.15 K (Hartree): -476.196294
Heat capacity at 298.15 K (cal/mol K): 36.386
Atomization energy at 0 K (kcal/mol): -1661.7090929361
Atomization energy at 298.15 K (kcal/mol): -1671.586084596
Atomization enthalpy at 298.15 K (kcal/mol): -1681.6619966091
Atomization free energy at 298.15 K (kcal/mol): -1539.827392357