Molecule SMILES: CC1CC(C)(C1)N1CC1
Rotational constants A, B, C (GHz): 3.25322, 1.03646, 0.97769
Dipole moment mu (Debye): 0.9314
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1386.7283
Zero-point vibrational energy (Hartree): 0.216323
Internal energy at 0 K (Hartree): -368.376678
Internal energy at 298.15 K (Hartree): -368.366948
Enthalpy at 298.15 K (Hartree): -368.366004
Free energy at 298.15 K (Hartree): -368.411385
Heat capacity at 298.15 K (cal/mol K): 37.65
Atomization energy at 0 K (kcal/mol): -2205.4092459141
Atomization energy at 298.15 K (kcal/mol): -2220.6338692721
Atomization enthalpy at 298.15 K (kcal/mol): -2234.267757315
Atomization free energy at 298.15 K (kcal/mol): -2044.4538149231