Molecule SMILES: CC1OC(=N)OC2CC12
Rotational constants A, B, C (GHz): 2.50354, 1.7449, 1.1692
Dipole moment mu (Debye): 4.6475
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1067.9663
Zero-point vibrational energy (Hartree): 0.148293
Internal energy at 0 K (Hartree): -439.088295
Internal energy at 298.15 K (Hartree): -439.080367
Enthalpy at 298.15 K (Hartree): -439.079423
Free energy at 298.15 K (Hartree): -439.120916
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1752.122472183
Atomization energy at 298.15 K (kcal/mol): -1763.145295277
Atomization enthalpy at 298.15 K (kcal/mol): -1773.22120729
Atomization free energy at 298.15 K (kcal/mol): -1629.45889539