Molecule SMILES: CN1C(C2CC2)C1(C)C
Rotational constants A, B, C (GHz): 2.41561, 1.14619, 0.99504
Dipole moment mu (Debye): 1.2932
Isotropic polarizability alpha (Bohr^3): 91.06
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1381.8201
Zero-point vibrational energy (Hartree): 0.215138
Internal energy at 0 K (Hartree): -368.375082
Internal energy at 298.15 K (Hartree): -368.364482
Enthalpy at 298.15 K (Hartree): -368.363538
Free energy at 298.15 K (Hartree): -368.410652
Heat capacity at 298.15 K (cal/mol K): 39.479
Atomization energy at 0 K (kcal/mol): -2204.40774155
Atomization energy at 298.15 K (kcal/mol): -2219.0864320781
Atomization enthalpy at 298.15 K (kcal/mol): -2232.720320121
Atomization free energy at 298.15 K (kcal/mol): -2043.993850826