Molecule SMILES: OCC12CC1CC(=N)O2
Rotational constants A, B, C (GHz): 2.98625, 1.31001, 1.03948
Dipole moment mu (Debye): 1.8715
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1166.263
Zero-point vibrational energy (Hartree): 0.148168
Internal energy at 0 K (Hartree): -439.087468
Internal energy at 298.15 K (Hartree): -439.079236
Enthalpy at 298.15 K (Hartree): -439.078291
Free energy at 298.15 K (Hartree): -439.120627
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1751.6035222401
Atomization energy at 298.15 K (kcal/mol): -1762.4355825981
Atomization enthalpy at 298.15 K (kcal/mol): -1772.510867102
Atomization free energy at 298.15 K (kcal/mol): -1629.2775452891