Molecule SMILES: CN(C)c1cc[nH]c1O
Rotational constants A, B, C (GHz): 2.62066, 1.33133, 1.07107
Dipole moment mu (Debye): 0.218
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1198.8983
Zero-point vibrational energy (Hartree): 0.159473
Internal energy at 0 K (Hartree): -419.222558
Internal energy at 298.15 K (Hartree): -419.213361
Enthalpy at 298.15 K (Hartree): -419.212417
Free energy at 298.15 K (Hartree): -419.256393
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1824.102774555
Atomization energy at 298.15 K (kcal/mol): -1835.2178414721
Atomization enthalpy at 298.15 K (kcal/mol): -1845.88674949
Atomization free energy at 298.15 K (kcal/mol): -1695.463429555