Molecule SMILES: OCCC1OCC1=NO
Rotational constants A, B, C (GHz): 3.65364, 0.76298, 0.66569
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1641.9224
Zero-point vibrational energy (Hartree): 0.145329
Internal energy at 0 K (Hartree): -476.145435
Internal energy at 298.15 K (Hartree): -476.135744
Enthalpy at 298.15 K (Hartree): -476.1348
Free energy at 298.15 K (Hartree): -476.180918
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -1651.3024836801
Atomization energy at 298.15 K (kcal/mol): -1661.218380898
Atomization enthalpy at 298.15 K (kcal/mol): -1671.294292911
Atomization free energy at 298.15 K (kcal/mol): -1530.1788139731