Molecule SMILES: C1CC1c2c(n[nH]n2)N
Rotational constants A, B, C (GHz): 3.09036, 1.31212, 0.99171
Dipole moment mu (Debye): 1.3801
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1184.3058
Zero-point vibrational energy (Hartree): 0.138719
Internal energy at 0 K (Hartree): -414.181118
Internal energy at 298.15 K (Hartree): -414.172907
Enthalpy at 298.15 K (Hartree): -414.171963
Free energy at 298.15 K (Hartree): -414.214809
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1637.56631167
Atomization energy at 298.15 K (kcal/mol): -1647.522369464
Atomization enthalpy at 298.15 K (kcal/mol): -1657.005285472
Atomization free energy at 298.15 K (kcal/mol): -1521.84737698