Molecule SMILES: CN(C)c1conc1O
Rotational constants A, B, C (GHz): 2.67819, 1.40336, 1.04767
Dipole moment mu (Debye): 5.1944
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1154.6408
Zero-point vibrational energy (Hartree): 0.135557
Internal energy at 0 K (Hartree): -455.116272
Internal energy at 298.15 K (Hartree): -455.107602
Enthalpy at 298.15 K (Hartree): -455.106657
Free energy at 298.15 K (Hartree): -455.150108
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1621.074120132
Atomization energy at 298.15 K (kcal/mol): -1630.742151295
Atomization enthalpy at 298.15 K (kcal/mol): -1640.224439794
Atomization free energy at 298.15 K (kcal/mol): -1505.550340741