Molecule SMILES: CC12CC1OC(=N)OC2
Rotational constants A, B, C (GHz): 3.66294, 1.33825, 1.15667
Dipole moment mu (Debye): 4.6431
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1097.2275
Zero-point vibrational energy (Hartree): 0.148192
Internal energy at 0 K (Hartree): -439.086858
Internal energy at 298.15 K (Hartree): -439.078829
Enthalpy at 298.15 K (Hartree): -439.077885
Free energy at 298.15 K (Hartree): -439.11941
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1751.2207417501
Atomization energy at 298.15 K (kcal/mol): -1762.180186435
Atomization enthalpy at 298.15 K (kcal/mol): -1772.256098448
Atomization free energy at 298.15 K (kcal/mol): -1628.5138668361