Molecule SMILES: c1c[nH]nc1CN2CC2
Rotational constants A, B, C (GHz): 3.7476, 1.12291, 1.0859
Dipole moment mu (Debye): 3.4489
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1176.9194
Zero-point vibrational energy (Hartree): 0.150438
Internal energy at 0 K (Hartree): -398.112432
Internal energy at 298.15 K (Hartree): -398.104611
Enthalpy at 298.15 K (Hartree): -398.103666
Free energy at 298.15 K (Hartree): -398.145541
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1743.06939984
Atomization energy at 298.15 K (kcal/mol): -1754.159366397
Atomization enthalpy at 298.15 K (kcal/mol): -1764.234650901
Atomization free energy at 298.15 K (kcal/mol): -1620.607880945