Molecule SMILES: N=C1OCCC=CC1=O
Rotational constants A, B, C (GHz): 2.44746, 1.70183, 1.14389
Dipole moment mu (Debye): 5.5139
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0708
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1057.7777
Zero-point vibrational energy (Hartree): 0.12527
Internal energy at 0 K (Hartree): -437.905439
Internal energy at 298.15 K (Hartree): -437.897697
Enthalpy at 298.15 K (Hartree): -437.896753
Free energy at 298.15 K (Hartree): -437.93808
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1637.721306393
Atomization energy at 298.15 K (kcal/mol): -1647.0837406731
Atomization enthalpy at 298.15 K (kcal/mol): -1655.973660676
Atomization free energy at 298.15 K (kcal/mol): -1528.441241552