Molecule SMILES: CC12CC1C(=N)OC2
Rotational constants A, B, C (GHz): 4.10144, 1.76091, 1.50769
Dipole moment mu (Debye): 3.3961
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 886.1276
Zero-point vibrational energy (Hartree): 0.143595
Internal energy at 0 K (Hartree): -363.878418
Internal energy at 298.15 K (Hartree): -363.871258
Enthalpy at 298.15 K (Hartree): -363.870314
Free energy at 298.15 K (Hartree): -363.909515
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1660.9466695011
Atomization energy at 298.15 K (kcal/mol): -1671.5628667631
Atomization enthalpy at 298.15 K (kcal/mol): -1681.04641028
Atomization free energy at 298.15 K (kcal/mol): -1546.7099110691