Molecule SMILES: Cc1c(cnn1C)O
Rotational constants A, B, C (GHz): 3.35379, 2.03872, 1.28845
Dipole moment mu (Debye): 1.1842
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 922.2693
Zero-point vibrational energy (Hartree): 0.130406
Internal energy at 0 K (Hartree): -379.942671
Internal energy at 298.15 K (Hartree): -379.934189
Enthalpy at 298.15 K (Hartree): -379.933244
Free energy at 298.15 K (Hartree): -379.975805
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1552.661833934
Atomization energy at 298.15 K (kcal/mol): -1561.559284045
Atomization enthalpy at 298.15 K (kcal/mol): -1570.449204048
Atomization free energy at 298.15 K (kcal/mol): -1446.080685302