Molecule SMILES: OC1CC(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.69013, 1.51057, 1.08091
Dipole moment mu (Debye): 2.7026
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1119.4638
Zero-point vibrational energy (Hartree): 0.147585
Internal energy at 0 K (Hartree): -439.088216
Internal energy at 298.15 K (Hartree): -439.079933
Enthalpy at 298.15 K (Hartree): -439.078989
Free energy at 298.15 K (Hartree): -439.12107
Heat capacity at 298.15 K (cal/mol K): 32.008
Atomization energy at 0 K (kcal/mol): -1752.072898972
Atomization energy at 298.15 K (kcal/mol): -1762.872956371
Atomization enthalpy at 298.15 K (kcal/mol): -1772.948868384
Atomization free energy at 298.15 K (kcal/mol): -1629.555531776