Molecule SMILES: CCn1nc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.17534, 1.16202, 0.92714
Dipole moment mu (Debye): 0.9816
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1276.0605
Zero-point vibrational energy (Hartree): 0.136834
Internal energy at 0 K (Hartree): -451.333844
Internal energy at 298.15 K (Hartree): -451.324718
Enthalpy at 298.15 K (Hartree): -451.323773
Free energy at 298.15 K (Hartree): -451.368238
Heat capacity at 298.15 K (cal/mol K): 33.032
Atomization energy at 0 K (kcal/mol): -1596.727398441
Atomization energy at 298.15 K (kcal/mol): -1606.108657991
Atomization enthalpy at 298.15 K (kcal/mol): -1615.59094649
Atomization free energy at 298.15 K (kcal/mol): -1481.193578906