Molecule SMILES: CCn1c(noc1=O)N
Rotational constants A, B, C (GHz): 2.08687, 1.86318, 1.06654
Dipole moment mu (Debye): 6.236
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1099.994
Zero-point vibrational energy (Hartree): 0.124892
Internal energy at 0 K (Hartree): -471.234028
Internal energy at 298.15 K (Hartree): -471.225471
Enthalpy at 298.15 K (Hartree): -471.224527
Free energy at 298.15 K (Hartree): -471.26762
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1546.3628985921
Atomization energy at 298.15 K (kcal/mol): -1555.212658019
Atomization enthalpy at 298.15 K (kcal/mol): -1564.1025780221
Atomization free energy at 298.15 K (kcal/mol): -1437.063380972