Molecule SMILES: CCCC1OCC1=NO
Rotational constants A, B, C (GHz): 3.58733, 0.77221, 0.67332
Dipole moment mu (Debye): 0.9611
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1702.003
Zero-point vibrational energy (Hartree): 0.1687
Internal energy at 0 K (Hartree): -440.225735
Internal energy at 298.15 K (Hartree): -440.215821
Enthalpy at 298.15 K (Hartree): -440.214877
Free energy at 298.15 K (Hartree): -440.261345
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -1838.0246892291
Atomization energy at 298.15 K (kcal/mol): -1849.578384937
Atomization enthalpy at 298.15 K (kcal/mol): -1860.84028896
Atomization free energy at 298.15 K (kcal/mol): -1703.8657750651