Molecule SMILES: OCC1CC(O)C1=NO
Rotational constants A, B, C (GHz): 2.25864, 1.34612, 0.92088
Dipole moment mu (Debye): 1.3434
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1255.0243
Zero-point vibrational energy (Hartree): 0.146057
Internal energy at 0 K (Hartree): -476.157561
Internal energy at 298.15 K (Hartree): -476.148163
Enthalpy at 298.15 K (Hartree): -476.147219
Free energy at 298.15 K (Hartree): -476.191961
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -1658.9116578141
Atomization energy at 298.15 K (kcal/mol): -1669.0114151691
Atomization enthalpy at 298.15 K (kcal/mol): -1679.0873271821
Atomization free energy at 298.15 K (kcal/mol): -1537.1083958601