Molecule SMILES: O=C1NC2CC2CCO1
Rotational constants A, B, C (GHz): 2.72675, 1.65643, 1.27459
Dipole moment mu (Debye): 4.432
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1017.0544
Zero-point vibrational energy (Hartree): 0.150287
Internal energy at 0 K (Hartree): -439.105352
Internal energy at 298.15 K (Hartree): -439.097673
Enthalpy at 298.15 K (Hartree): -439.096728
Free energy at 298.15 K (Hartree): -439.13766
Heat capacity at 298.15 K (cal/mol K): 29.879
Atomization energy at 0 K (kcal/mol): -1762.825893196
Atomization energy at 298.15 K (kcal/mol): -1774.004966031
Atomization enthalpy at 298.15 K (kcal/mol): -1784.080250535
Atomization free energy at 298.15 K (kcal/mol): -1639.965906086