Molecule SMILES: CC12CC1C(C2)OC=N
Rotational constants A, B, C (GHz): 4.28036, 0.8619, 0.81111
Dipole moment mu (Debye): 3.199
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1484.437
Zero-point vibrational energy (Hartree): 0.169941
Internal energy at 0 K (Hartree): -403.120798
Internal energy at 298.15 K (Hartree): -403.111684
Enthalpy at 298.15 K (Hartree): -403.11074
Free energy at 298.15 K (Hartree): -403.155861
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -1908.851630059
Atomization energy at 298.15 K (kcal/mol): -1920.9079604761
Atomization enthalpy at 298.15 K (kcal/mol): -1932.169864499
Atomization free energy at 298.15 K (kcal/mol): -1774.6054921441