Molecule SMILES: CC1C(C2CCC2)N1C
Rotational constants A, B, C (GHz): 2.83088, 1.06635, 0.90535
Dipole moment mu (Debye): 1.3349
Isotropic polarizability alpha (Bohr^3): 90.3
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1426.6788
Zero-point vibrational energy (Hartree): 0.216982
Internal energy at 0 K (Hartree): -368.371055
Internal energy at 298.15 K (Hartree): -368.361061
Enthalpy at 298.15 K (Hartree): -368.360116
Free energy at 298.15 K (Hartree): -368.406475
Heat capacity at 298.15 K (cal/mol K): 37.155
Atomization energy at 0 K (kcal/mol): -2201.8807628071
Atomization energy at 298.15 K (kcal/mol): -2216.9397237891
Atomization enthalpy at 298.15 K (kcal/mol): -2230.572984323
Atomization free energy at 298.15 K (kcal/mol): -2041.3727457331