Molecule SMILES: CN(C)c1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 3.80447, 1.11665, 0.87643
Dipole moment mu (Debye): 3.5783
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1678
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1302.1824
Zero-point vibrational energy (Hartree): 0.147852
Internal energy at 0 K (Hartree): -435.296717
Internal energy at 298.15 K (Hartree): -435.287315
Enthalpy at 298.15 K (Hartree): -435.286371
Free energy at 298.15 K (Hartree): -435.330894
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1722.034043142
Atomization energy at 298.15 K (kcal/mol): -1732.131290461
Atomization enthalpy at 298.15 K (kcal/mol): -1742.207202474
Atomization free energy at 298.15 K (kcal/mol): -1599.986680187