Molecule SMILES: c1c2n(nn1)CC23CC3
Rotational constants A, B, C (GHz): 4.42611, 1.31715, 1.11268
Dipole moment mu (Debye): 5.4887
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1071.3821
Zero-point vibrational energy (Hartree): 0.126583
Internal energy at 0 K (Hartree): -396.871076
Internal energy at 298.15 K (Hartree): -396.864148
Enthalpy at 298.15 K (Hartree): -396.863204
Free energy at 298.15 K (Hartree): -396.902602
Heat capacity at 298.15 K (cal/mol K): 26.709
Atomization energy at 0 K (kcal/mol): -1591.95895755
Atomization energy at 298.15 K (kcal/mol): -1601.832184156
Atomization enthalpy at 298.15 K (kcal/mol): -1610.722104159
Atomization free energy at 298.15 K (kcal/mol): -1481.8750536801