Molecule SMILES: CC1CN1C1(C)CC1C
Rotational constants A, B, C (GHz): 2.4928, 1.1947, 1.10787
Dipole moment mu (Debye): 1.1852
Isotropic polarizability alpha (Bohr^3): 90.69
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1307.7783
Zero-point vibrational energy (Hartree): 0.215389
Internal energy at 0 K (Hartree): -368.373439
Internal energy at 298.15 K (Hartree): -368.36314
Enthalpy at 298.15 K (Hartree): -368.362196
Free energy at 298.15 K (Hartree): -368.408348
Heat capacity at 298.15 K (cal/mol K): 39.211
Atomization energy at 0 K (kcal/mol): -2203.376744263
Atomization energy at 298.15 K (kcal/mol): -2218.244315
Atomization enthalpy at 298.15 K (kcal/mol): -2231.878203043
Atomization free energy at 298.15 K (kcal/mol): -2042.54807009