Molecule SMILES: CC1CC(C)(C)OC1=N
Rotational constants A, B, C (GHz): 2.43548, 1.37964, 1.14481
Dipole moment mu (Debye): 3.1652
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1213.788
Zero-point vibrational energy (Hartree): 0.193547
Internal energy at 0 K (Hartree): -404.393755
Internal energy at 298.15 K (Hartree): -404.384131
Enthalpy at 298.15 K (Hartree): -404.383187
Free energy at 298.15 K (Hartree): -404.42799
Heat capacity at 298.15 K (cal/mol K): 36.798
Atomization energy at 0 K (kcal/mol): -2079.7919842581
Atomization energy at 298.15 K (kcal/mol): -2093.3053905731
Atomization enthalpy at 298.15 K (kcal/mol): -2105.753286606
Atomization free energy at 298.15 K (kcal/mol): -1931.6553071191