Molecule SMILES: CCC1(C)OCC1=NO
Rotational constants A, B, C (GHz): 2.89044, 1.03519, 0.98485
Dipole moment mu (Debye): 0.9902
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1334.1502
Zero-point vibrational energy (Hartree): 0.167767
Internal energy at 0 K (Hartree): -440.231658
Internal energy at 298.15 K (Hartree): -440.221573
Enthalpy at 298.15 K (Hartree): -440.220629
Free energy at 298.15 K (Hartree): -440.266643
Heat capacity at 298.15 K (cal/mol K): 36.758
Atomization energy at 0 K (kcal/mol): -1841.7414250361
Atomization energy at 298.15 K (kcal/mol): -1853.187816705
Atomization enthalpy at 298.15 K (kcal/mol): -1864.449720728
Atomization free energy at 298.15 K (kcal/mol): -1707.190317747