Molecule SMILES: CC12CC1(O)C(=N)OC2
Rotational constants A, B, C (GHz): 2.51184, 1.73445, 1.2571
Dipole moment mu (Debye): 2.4373
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1035.3164
Zero-point vibrational energy (Hartree): 0.147448
Internal energy at 0 K (Hartree): -439.096629
Internal energy at 298.15 K (Hartree): -439.088148
Enthalpy at 298.15 K (Hartree): -439.087204
Free energy at 298.15 K (Hartree): -439.12927
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1757.3521321891
Atomization energy at 298.15 K (kcal/mol): -1768.027942806
Atomization enthalpy at 298.15 K (kcal/mol): -1778.103854819
Atomization free energy at 298.15 K (kcal/mol): -1634.7011055761