Molecule SMILES: COC1C=CC2(C)NC12
Rotational constants A, B, C (GHz): 4.11885, 1.10266, 0.9746
Dipole moment mu (Debye): 2.1349
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1285.0934
Zero-point vibrational energy (Hartree): 0.170412
Internal energy at 0 K (Hartree): -403.114314
Internal energy at 298.15 K (Hartree): -403.105422
Enthalpy at 298.15 K (Hartree): -403.104477
Free energy at 298.15 K (Hartree): -403.147834
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1904.782861703
Atomization energy at 298.15 K (kcal/mol): -1916.9784991181
Atomization enthalpy at 298.15 K (kcal/mol): -1928.239775632
Atomization free energy at 298.15 K (kcal/mol): -1769.5684774011