Molecule SMILES: CCC(=NO)CO
Rotational constants A, B, C (GHz): 3.46941, 1.97798, 1.393
Dipole moment mu (Debye): 2.0392
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 881.0455
Zero-point vibrational energy (Hartree): 0.13466
Internal energy at 0 K (Hartree): -362.87271
Internal energy at 298.15 K (Hartree): -362.864226
Enthalpy at 298.15 K (Hartree): -362.863282
Free energy at 298.15 K (Hartree): -362.905493
Heat capacity at 298.15 K (cal/mol K): 29.764
Atomization energy at 0 K (kcal/mol): -1424.537046314
Atomization energy at 298.15 K (kcal/mol): -1433.432613898
Atomization enthalpy at 298.15 K (kcal/mol): -1442.323788919
Atomization free energy at 298.15 K (kcal/mol): -1320.229362789