Molecule SMILES: Cc1c(nn(n1)C)O
Rotational constants A, B, C (GHz): 3.63624, 1.85186, 1.24611
Dipole moment mu (Debye): 1.1053
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 947.5814
Zero-point vibrational energy (Hartree): 0.119087
Internal energy at 0 K (Hartree): -395.99666
Internal energy at 298.15 K (Hartree): -395.988429
Enthalpy at 298.15 K (Hartree): -395.987485
Free energy at 298.15 K (Hartree): -396.031189
Heat capacity at 298.15 K (cal/mol K): 28.217
Atomization energy at 0 K (kcal/mol): -1437.936245991
Atomization energy at 298.15 K (kcal/mol): -1446.102020608
Atomization enthalpy at 298.15 K (kcal/mol): -1454.399572115
Atomization free energy at 298.15 K (kcal/mol): -1338.607846381