Molecule SMILES: CCn1nc(c(n1)N)C
Rotational constants A, B, C (GHz): 3.11249, 1.14731, 0.91114
Dipole moment mu (Debye): 1.0598
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1339.9313
Zero-point vibrational energy (Hartree): 0.160004
Internal energy at 0 K (Hartree): -415.409595
Internal energy at 298.15 K (Hartree): -415.399958
Enthalpy at 298.15 K (Hartree): -415.399014
Free energy at 298.15 K (Hartree): -415.444993
Heat capacity at 298.15 K (cal/mol K): 34.315
Atomization energy at 0 K (kcal/mol): -1780.595065549
Atomization energy at 298.15 K (kcal/mol): -1791.4334009971
Atomization enthalpy at 298.15 K (kcal/mol): -1802.102309015
Atomization free energy at 298.15 K (kcal/mol): -1652.57632695