Molecule SMILES: C1CN1C12CC(C1)C2
Rotational constants A, B, C (GHz): 4.60054, 1.61701, 1.56174
Dipole moment mu (Debye): 1.082
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 906.6245
Zero-point vibrational energy (Hartree): 0.167122
Internal energy at 0 K (Hartree): -327.844608
Internal energy at 298.15 K (Hartree): -327.837763
Enthalpy at 298.15 K (Hartree): -327.836819
Free energy at 298.15 K (Hartree): -327.875787
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1776.06382306
Atomization energy at 298.15 K (kcal/mol): -1788.655418654
Atomization enthalpy at 298.15 K (kcal/mol): -1799.324954181
Atomization free energy at 298.15 K (kcal/mol): -1648.763582266