Molecule SMILES: CC1OC2CC12OC=N
Rotational constants A, B, C (GHz): 3.13292, 1.12046, 0.96071
Dipole moment mu (Debye): 2.8004
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1262.2468
Zero-point vibrational energy (Hartree): 0.145742
Internal energy at 0 K (Hartree): -439.033226
Internal energy at 298.15 K (Hartree): -439.024439
Enthalpy at 298.15 K (Hartree): -439.023495
Free energy at 298.15 K (Hartree): -439.0672
Heat capacity at 298.15 K (cal/mol K): 32.343
Atomization energy at 0 K (kcal/mol): -1717.5661790621
Atomization energy at 298.15 K (kcal/mol): -1728.0499719251
Atomization enthalpy at 298.15 K (kcal/mol): -1738.125883938
Atomization free energy at 298.15 K (kcal/mol): -1595.751621946