Molecule SMILES: CCC(=NO)COCC
Rotational constants A, B, C (GHz): 2.53065, 0.8456, 0.74536
Dipole moment mu (Debye): 0.6572
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1664.0833
Zero-point vibrational energy (Hartree): 0.191265
Internal energy at 0 K (Hartree): -441.443727
Internal energy at 298.15 K (Hartree): -441.432598
Enthalpy at 298.15 K (Hartree): -441.431654
Free energy at 298.15 K (Hartree): -441.481276
Heat capacity at 298.15 K (cal/mol K): 39.093
Atomization energy at 0 K (kcal/mol): -1974.4740112431
Atomization energy at 298.15 K (kcal/mol): -1987.042389004
Atomization enthalpy at 298.15 K (kcal/mol): -1999.490285037
Atomization free energy at 298.15 K (kcal/mol): -1828.1608752581