Molecule SMILES: CC1CC11CCOC=N1
Rotational constants A, B, C (GHz): 3.45249, 1.20546, 1.0612
Dipole moment mu (Debye): 1.9667
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1205.1451
Zero-point vibrational energy (Hartree): 0.172363
Internal energy at 0 K (Hartree): -403.156886
Internal energy at 298.15 K (Hartree): -403.148598
Enthalpy at 298.15 K (Hartree): -403.147654
Free energy at 298.15 K (Hartree): -403.189641
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1931.4971748511
Atomization energy at 298.15 K (kcal/mol): -1944.0718277021
Atomization enthalpy at 298.15 K (kcal/mol): -1955.333731725
Atomization free energy at 298.15 K (kcal/mol): -1795.8027461641