Molecule SMILES: CCc1[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.26812, 1.07496, 0.86461
Dipole moment mu (Debye): 1.2895
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1359.4527
Zero-point vibrational energy (Hartree): 0.148722
Internal energy at 0 K (Hartree): -435.308602
Internal energy at 298.15 K (Hartree): -435.299297
Enthalpy at 298.15 K (Hartree): -435.298353
Free energy at 298.15 K (Hartree): -435.343276
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1729.491987607
Atomization energy at 298.15 K (kcal/mol): -1739.6501032991
Atomization enthalpy at 298.15 K (kcal/mol): -1749.726015312
Atomization free energy at 298.15 K (kcal/mol): -1607.756496625