Molecule SMILES: CC(=N)OC1CC=CC1
Rotational constants A, B, C (GHz): 3.66233, 1.00286, 0.92732
Dipole moment mu (Debye): 1.1509
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1353.4397
Zero-point vibrational energy (Hartree): 0.170948
Internal energy at 0 K (Hartree): -403.176313
Internal energy at 298.15 K (Hartree): -403.167252
Enthalpy at 298.15 K (Hartree): -403.166308
Free energy at 298.15 K (Hartree): -403.211185
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1943.687792194
Atomization energy at 298.15 K (kcal/mol): -1955.777380588
Atomization enthalpy at 298.15 K (kcal/mol): -1967.039284611
Atomization free energy at 298.15 K (kcal/mol): -1809.32180006