Molecule SMILES: CCC1(COC1=N)OC
Rotational constants A, B, C (GHz): 1.85119, 1.56269, 1.33585
Dipole moment mu (Debye): 1.9536
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1140.572
Zero-point vibrational energy (Hartree): 0.169187
Internal energy at 0 K (Hartree): -440.27473
Internal energy at 298.15 K (Hartree): -440.264953
Enthalpy at 298.15 K (Hartree): -440.264009
Free energy at 298.15 K (Hartree): -440.309411
Heat capacity at 298.15 K (cal/mol K): 35.294
Atomization energy at 0 K (kcal/mol): -1868.7694926841
Atomization energy at 298.15 K (kcal/mol): -1880.409157125
Atomization enthalpy at 298.15 K (kcal/mol): -1891.671061148
Atomization free energy at 298.15 K (kcal/mol): -1734.027622659