Molecule SMILES: c1c(nn[nH]1)NC2CC2
Rotational constants A, B, C (GHz): 5.50803, 0.93356, 0.82632
Dipole moment mu (Debye): 4.0175
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1354.9697
Zero-point vibrational energy (Hartree): 0.138301
Internal energy at 0 K (Hartree): -414.16326
Internal energy at 298.15 K (Hartree): -414.155434
Enthalpy at 298.15 K (Hartree): -414.15449
Free energy at 298.15 K (Hartree): -414.196458
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1626.360255948
Atomization energy at 298.15 K (kcal/mol): -1636.5579047071
Atomization enthalpy at 298.15 K (kcal/mol): -1646.040820715
Atomization free energy at 298.15 K (kcal/mol): -1510.331959321