Molecule SMILES: COc1ccn[nH]c1=O
Rotational constants A, B, C (GHz): 2.77686, 1.54107, 0.99737
Dipole moment mu (Debye): 4.0583
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1120.9251
Zero-point vibrational energy (Hartree): 0.11456
Internal energy at 0 K (Hartree): -453.975162
Internal energy at 298.15 K (Hartree): -453.967553
Enthalpy at 298.15 K (Hartree): -453.966609
Free energy at 298.15 K (Hartree): -454.00742
Heat capacity at 298.15 K (cal/mol K): 28.323
Atomization energy at 0 K (kcal/mol): -1532.8689450561
Atomization energy at 298.15 K (kcal/mol): -1541.42565778
Atomization enthalpy at 298.15 K (kcal/mol): -1549.722581778
Atomization free energy at 298.15 K (kcal/mol): -1429.7259182351