Molecule SMILES: c1cnn(n1)CC2CC2
Rotational constants A, B, C (GHz): 4.6956, 0.98623, 0.91886
Dipole moment mu (Debye): 0.7309
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1306.9033
Zero-point vibrational energy (Hartree): 0.150406
Internal energy at 0 K (Hartree): -398.121552
Internal energy at 298.15 K (Hartree): -398.113712
Enthalpy at 298.15 K (Hartree): -398.112768
Free energy at 298.15 K (Hartree): -398.155404
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1748.79228192
Atomization energy at 298.15 K (kcal/mol): -1759.8703258061
Atomization enthalpy at 298.15 K (kcal/mol): -1769.946237819
Atomization free energy at 298.15 K (kcal/mol): -1626.797002212