Molecule SMILES: OCC1CC1CNC=O
Rotational constants A, B, C (GHz): 4.49861, 0.62758, 0.58579
Dipole moment mu (Debye): 2.8274
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1865.4766
Zero-point vibrational energy (Hartree): 0.170285
Internal energy at 0 K (Hartree): -440.286511
Internal energy at 298.15 K (Hartree): -440.276398
Enthalpy at 298.15 K (Hartree): -440.275454
Free energy at 298.15 K (Hartree): -440.323316
Heat capacity at 298.15 K (cal/mol K): 35.449
Atomization energy at 0 K (kcal/mol): -1876.1621762131
Atomization energy at 298.15 K (kcal/mol): -1887.59099763
Atomization enthalpy at 298.15 K (kcal/mol): -1898.852901653
Atomization free energy at 298.15 K (kcal/mol): -1742.7531353041