Molecule SMILES: CN(C)c1c[nH]cc1O
Rotational constants A, B, C (GHz): 2.58142, 1.34446, 1.07377
Dipole moment mu (Debye): 2.5812
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1195.7954
Zero-point vibrational energy (Hartree): 0.159546
Internal energy at 0 K (Hartree): -419.21877
Internal energy at 298.15 K (Hartree): -419.209518
Enthalpy at 298.15 K (Hartree): -419.208573
Free energy at 298.15 K (Hartree): -419.253302
Heat capacity at 298.15 K (cal/mol K): 34.633
Atomization energy at 0 K (kcal/mol): -1821.725770463
Atomization energy at 298.15 K (kcal/mol): -1832.806324385
Atomization enthalpy at 298.15 K (kcal/mol): -1843.474604894
Atomization free energy at 298.15 K (kcal/mol): -1693.523799236