Molecule SMILES: OC1C(=N)OCC11CC1
Rotational constants A, B, C (GHz): 2.71229, 1.59908, 1.15287
Dipole moment mu (Debye): 2.4828
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1072.0752
Zero-point vibrational energy (Hartree): 0.14857
Internal energy at 0 K (Hartree): -439.08872
Internal energy at 298.15 K (Hartree): -439.080681
Enthalpy at 298.15 K (Hartree): -439.079737
Free energy at 298.15 K (Hartree): -439.121176
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1752.3891635081
Atomization energy at 298.15 K (kcal/mol): -1763.342333103
Atomization enthalpy at 298.15 K (kcal/mol): -1773.418245116
Atomization free energy at 298.15 K (kcal/mol): -1629.62204773