Molecule SMILES: CCC1C(C2CC2)N1C
Rotational constants A, B, C (GHz): 2.00492, 1.26449, 0.90224
Dipole moment mu (Debye): 1.3916
Isotropic polarizability alpha (Bohr^3): 90.47
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1431.4397
Zero-point vibrational energy (Hartree): 0.216503
Internal energy at 0 K (Hartree): -368.368502
Internal energy at 298.15 K (Hartree): -368.358215
Enthalpy at 298.15 K (Hartree): -368.357271
Free energy at 298.15 K (Hartree): -368.404299
Heat capacity at 298.15 K (cal/mol K): 38.103
Atomization energy at 0 K (kcal/mol): -2200.27873233
Atomization energy at 298.15 K (kcal/mol): -2215.1538331751
Atomization enthalpy at 298.15 K (kcal/mol): -2228.787721218
Atomization free energy at 298.15 K (kcal/mol): -2040.0072861491