Molecule SMILES: CC(O)C(CCO)=NO
Rotational constants A, B, C (GHz): 2.11428, 1.05985, 0.83402
Dipole moment mu (Debye): 0.9433
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1441.8266
Zero-point vibrational energy (Hartree): 0.167983
Internal energy at 0 K (Hartree): -477.370106
Internal energy at 298.15 K (Hartree): -477.359363
Enthalpy at 298.15 K (Hartree): -477.358419
Free energy at 298.15 K (Hartree): -477.406397
Heat capacity at 298.15 K (cal/mol K): 38.673
Atomization energy at 0 K (kcal/mol): -1791.9429383051
Atomization energy at 298.15 K (kcal/mol): -1802.9758015431
Atomization enthalpy at 298.15 K (kcal/mol): -1814.237705566
Atomization free energy at 298.15 K (kcal/mol): -1657.9553340981