Molecule SMILES: CC12CC1OC(=N)C2O
Rotational constants A, B, C (GHz): 2.60946, 1.64667, 1.23
Dipole moment mu (Debye): 2.3068
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1050.1569
Zero-point vibrational energy (Hartree): 0.147646
Internal energy at 0 K (Hartree): -439.089458
Internal energy at 298.15 K (Hartree): -439.08116
Enthalpy at 298.15 K (Hartree): -439.080216
Free energy at 298.15 K (Hartree): -439.122155
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1752.8522651501
Atomization energy at 298.15 K (kcal/mol): -1763.642909914
Atomization enthalpy at 298.15 K (kcal/mol): -1773.7188219271
Atomization free energy at 298.15 K (kcal/mol): -1630.2363790411