Molecule SMILES: N=COCC1CCCO1
Rotational constants A, B, C (GHz): 3.95134, 0.88948, 0.76107
Dipole moment mu (Debye): 4.5551
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1503.1939
Zero-point vibrational energy (Hartree): 0.171798
Internal energy at 0 K (Hartree): -440.28702
Internal energy at 298.15 K (Hartree): -440.277852
Enthalpy at 298.15 K (Hartree): -440.276908
Free energy at 298.15 K (Hartree): -440.32281
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1876.481578294
Atomization energy at 298.15 K (kcal/mol): -1888.503395716
Atomization enthalpy at 298.15 K (kcal/mol): -1899.765299739
Atomization free energy at 298.15 K (kcal/mol): -1742.43561575