Molecule SMILES: N=C1CC(O1)C1CCO1
Rotational constants A, B, C (GHz): 3.51833, 1.16104, 1.11222
Dipole moment mu (Debye): 3.5189
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1163.9818
Zero-point vibrational energy (Hartree): 0.148309
Internal energy at 0 K (Hartree): -439.065474
Internal energy at 298.15 K (Hartree): -439.057412
Enthalpy at 298.15 K (Hartree): -439.056468
Free energy at 298.15 K (Hartree): -439.09905
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1737.802089294
Atomization energy at 298.15 K (kcal/mol): -1748.740826182
Atomization enthalpy at 298.15 K (kcal/mol): -1758.816738195
Atomization free energy at 298.15 K (kcal/mol): -1615.737783596