Molecule SMILES: N=C1COCC2(CC2)O1
Rotational constants A, B, C (GHz): 2.75069, 1.54541, 1.12867
Dipole moment mu (Debye): 2.6104
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1097.6517
Zero-point vibrational energy (Hartree): 0.148446
Internal energy at 0 K (Hartree): -439.069615
Internal energy at 298.15 K (Hartree): -439.061769
Enthalpy at 298.15 K (Hartree): -439.060825
Free energy at 298.15 K (Hartree): -439.102249
Heat capacity at 298.15 K (cal/mol K): 30.393
Atomization energy at 0 K (kcal/mol): -1740.400604063
Atomization energy at 298.15 K (kcal/mol): -1751.474882895
Atomization enthalpy at 298.15 K (kcal/mol): -1761.550794908
Atomization free energy at 298.15 K (kcal/mol): -1617.745184887