Molecule SMILES: CC1CC2(C)C1OC2=N
Rotational constants A, B, C (GHz): 2.50425, 1.54102, 1.20772
Dipole moment mu (Debye): 2.6431
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1125.0793
Zero-point vibrational energy (Hartree): 0.170647
Internal energy at 0 K (Hartree): -403.147146
Internal energy at 298.15 K (Hartree): -403.13837
Enthalpy at 298.15 K (Hartree): -403.137426
Free energy at 298.15 K (Hartree): -403.180322
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1925.3852371911
Atomization energy at 298.15 K (kcal/mol): -1937.6536656501
Atomization enthalpy at 298.15 K (kcal/mol): -1948.915569673
Atomization free energy at 298.15 K (kcal/mol): -1789.9549897931