Molecule SMILES: CN(C)c1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 2.55328, 1.36074, 1.08071
Dipole moment mu (Debye): 3.3571
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1193.4836
Zero-point vibrational energy (Hartree): 0.159237
Internal energy at 0 K (Hartree): -419.220986
Internal energy at 298.15 K (Hartree): -419.211643
Enthalpy at 298.15 K (Hartree): -419.210699
Free energy at 298.15 K (Hartree): -419.255024
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -1823.116330407
Atomization energy at 298.15 K (kcal/mol): -1834.13978101
Atomization enthalpy at 298.15 K (kcal/mol): -1844.808689028
Atomization free energy at 298.15 K (kcal/mol): -1694.604369734