Molecule SMILES: Cc1c(c(oc1C)N)C
Rotational constants A, B, C (GHz): 2.18673, 1.58518, 0.93964
Dipole moment mu (Debye): 0.6734
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1280.5539
Zero-point vibrational energy (Hartree): 0.169205
Internal energy at 0 K (Hartree): -403.198986
Internal energy at 298.15 K (Hartree): -403.188603
Enthalpy at 298.15 K (Hartree): -403.187659
Free energy at 298.15 K (Hartree): -403.234222
Heat capacity at 298.15 K (cal/mol K): 37.017
Atomization energy at 0 K (kcal/mol): -1957.9153037511
Atomization energy at 298.15 K (kcal/mol): -1969.1753252471
Atomization enthalpy at 298.15 K (kcal/mol): -1980.43722927
Atomization free energy at 298.15 K (kcal/mol): -1823.7777248931