Molecule SMILES: Cc1cnn(n1)C2CC2
Rotational constants A, B, C (GHz): 5.39821, 1.00062, 0.91017
Dipole moment mu (Debye): 0.215
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1322.1463
Zero-point vibrational energy (Hartree): 0.149013
Internal energy at 0 K (Hartree): -398.12845
Internal energy at 298.15 K (Hartree): -398.120127
Enthalpy at 298.15 K (Hartree): -398.119183
Free energy at 298.15 K (Hartree): -398.162706
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1753.120839002
Atomization energy at 298.15 K (kcal/mol): -1763.895796041
Atomization enthalpy at 298.15 K (kcal/mol): -1773.971708054
Atomization free energy at 298.15 K (kcal/mol): -1631.37907293