Molecule SMILES: CCC1(C)CN2CC12C
Rotational constants A, B, C (GHz): 2.49608, 1.30175, 1.17233
Dipole moment mu (Debye): 1.7147
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1246.3442
Zero-point vibrational energy (Hartree): 0.216323
Internal energy at 0 K (Hartree): -368.381683
Internal energy at 298.15 K (Hartree): -368.371809
Enthalpy at 298.15 K (Hartree): -368.370865
Free energy at 298.15 K (Hartree): -368.415695
Heat capacity at 298.15 K (cal/mol K): 38.393
Atomization energy at 0 K (kcal/mol): -2208.5499284591
Atomization energy at 298.15 K (kcal/mol): -2223.6841905211
Atomization enthalpy at 298.15 K (kcal/mol): -2237.318078564
Atomization free energy at 298.15 K (kcal/mol): -2047.1583787131