Molecule SMILES: CC12CC(C1)COC=N2
Rotational constants A, B, C (GHz): 2.83286, 1.6952, 1.29486
Dipole moment mu (Debye): 2.2738
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1036.6717
Zero-point vibrational energy (Hartree): 0.172653
Internal energy at 0 K (Hartree): -403.150587
Internal energy at 298.15 K (Hartree): -403.142719
Enthalpy at 298.15 K (Hartree): -403.141775
Free energy at 298.15 K (Hartree): -403.182664
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1927.54449566
Atomization energy at 298.15 K (kcal/mol): -1940.3827022911
Atomization enthalpy at 298.15 K (kcal/mol): -1951.644606314
Atomization free energy at 298.15 K (kcal/mol): -1791.4246158711