Molecule SMILES: NC1C=CCOC1=O
Rotational constants A, B, C (GHz): 3.11549, 2.25363, 1.36582
Dipole moment mu (Debye): 3.4158
Isotropic polarizability alpha (Bohr^3): 62.73
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 865.0557
Zero-point vibrational energy (Hartree): 0.120235
Internal energy at 0 K (Hartree): -399.828442
Internal energy at 298.15 K (Hartree): -399.821117
Enthalpy at 298.15 K (Hartree): -399.820173
Free energy at 298.15 K (Hartree): -399.860566
Heat capacity at 298.15 K (cal/mol K): 26.849
Atomization energy at 0 K (kcal/mol): -1493.253046868
Atomization energy at 298.15 K (kcal/mol): -1501.9879721481
Atomization enthalpy at 298.15 K (kcal/mol): -1510.285523655
Atomization free energy at 298.15 K (kcal/mol): -1392.775678279