Molecule SMILES: CC12CC1(C)OC=NC2
Rotational constants A, B, C (GHz): 2.33683, 1.85304, 1.26388
Dipole moment mu (Debye): 2.2586
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1061.1033
Zero-point vibrational energy (Hartree): 0.171066
Internal energy at 0 K (Hartree): -403.157753
Internal energy at 298.15 K (Hartree): -403.149178
Enthalpy at 298.15 K (Hartree): -403.148234
Free energy at 298.15 K (Hartree): -403.190396
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1932.0412251541
Atomization energy at 298.15 K (kcal/mol): -1944.4357829221
Atomization enthalpy at 298.15 K (kcal/mol): -1955.697686945
Atomization free energy at 298.15 K (kcal/mol): -1796.2765154591