Molecule SMILES: CCNc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 6.36709, 0.79824, 0.71796
Dipole moment mu (Debye): 4.9726
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1542.7668
Zero-point vibrational energy (Hartree): 0.137574
Internal energy at 0 K (Hartree): -451.35642
Internal energy at 298.15 K (Hartree): -451.3475
Enthalpy at 298.15 K (Hartree): -451.346556
Free energy at 298.15 K (Hartree): -451.390507
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1610.894041625
Atomization energy at 298.15 K (kcal/mol): -1620.4045680291
Atomization enthalpy at 298.15 K (kcal/mol): -1629.887484037
Atomization free energy at 298.15 K (kcal/mol): -1495.167576827