Molecule SMILES: Cc1cnn2c1NCC2
Rotational constants A, B, C (GHz): 3.1091, 1.60304, 1.08542
Dipole moment mu (Debye): 3.4573
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1105.4944
Zero-point vibrational energy (Hartree): 0.1514
Internal energy at 0 K (Hartree): -398.151119
Internal energy at 298.15 K (Hartree): -398.143272
Enthalpy at 298.15 K (Hartree): -398.142328
Free energy at 298.15 K (Hartree): -398.183945
Heat capacity at 298.15 K (cal/mol K): 29.229
Atomization energy at 0 K (kcal/mol): -1767.345840523
Atomization energy at 298.15 K (kcal/mol): -1778.4194918461
Atomization enthalpy at 298.15 K (kcal/mol): -1788.495403859
Atomization free energy at 298.15 K (kcal/mol): -1644.706736581