Molecule SMILES: CC1C(C)N1C1CCC1
Rotational constants A, B, C (GHz): 2.72265, 1.13159, 0.93878
Dipole moment mu (Debye): 1.2642
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1391.6614
Zero-point vibrational energy (Hartree): 0.216598
Internal energy at 0 K (Hartree): -368.376192
Internal energy at 298.15 K (Hartree): -368.366167
Enthalpy at 298.15 K (Hartree): -368.365222
Free energy at 298.15 K (Hartree): -368.411663
Heat capacity at 298.15 K (cal/mol K): 37.372
Atomization energy at 0 K (kcal/mol): -2205.10427654
Atomization energy at 298.15 K (kcal/mol): -2220.1437847431
Atomization enthalpy at 298.15 K (kcal/mol): -2233.777045277
Atomization free energy at 298.15 K (kcal/mol): -2044.628262425