Molecule SMILES: OCC1(O)CCC1=NO
Rotational constants A, B, C (GHz): 2.12899, 1.43441, 1.05196
Dipole moment mu (Debye): 1.7746
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1184.1238
Zero-point vibrational energy (Hartree): 0.14584
Internal energy at 0 K (Hartree): -476.162906
Internal energy at 298.15 K (Hartree): -476.153611
Enthalpy at 298.15 K (Hartree): -476.152667
Free energy at 298.15 K (Hartree): -476.197276
Heat capacity at 298.15 K (cal/mol K): 34.67
Atomization energy at 0 K (kcal/mol): -1662.2656934191
Atomization energy at 298.15 K (kcal/mol): -1672.4300842011
Atomization enthalpy at 298.15 K (kcal/mol): -1682.505996214
Atomization free energy at 298.15 K (kcal/mol): -1540.4436061951