Molecule SMILES: CC1=CC(=N)OC1(C)C
Rotational constants A, B, C (GHz): 2.40454, 1.47985, 1.15102
Dipole moment mu (Debye): 4.0277
Isotropic polarizability alpha (Bohr^3): 84.89
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1166.3148
Zero-point vibrational energy (Hartree): 0.169604
Internal energy at 0 K (Hartree): -403.197837
Internal energy at 298.15 K (Hartree): -403.188464
Enthalpy at 298.15 K (Hartree): -403.18752
Free energy at 298.15 K (Hartree): -403.231405
Heat capacity at 298.15 K (cal/mol K): 35.567
Atomization energy at 0 K (kcal/mol): -1957.19429591
Atomization energy at 298.15 K (kcal/mol): -1969.0881014961
Atomization enthalpy at 298.15 K (kcal/mol): -1980.350005519
Atomization free energy at 298.15 K (kcal/mol): -1822.01003204