Molecule SMILES: OCC1C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.84666, 1.4805, 1.08919
Dipole moment mu (Debye): 4.8367
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1103.7434
Zero-point vibrational energy (Hartree): 0.14995
Internal energy at 0 K (Hartree): -439.113936
Internal energy at 298.15 K (Hartree): -439.106186
Enthalpy at 298.15 K (Hartree): -439.105242
Free energy at 298.15 K (Hartree): -439.146213
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1768.2124304521
Atomization energy at 298.15 K (kcal/mol): -1779.346950148
Atomization enthalpy at 298.15 K (kcal/mol): -1789.422862161
Atomization free energy at 298.15 K (kcal/mol): -1645.3329905631