Molecule SMILES: CC12CC1C1(C)CN21
Rotational constants A, B, C (GHz): 3.63539, 1.78359, 1.7363
Dipole moment mu (Debye): 1.3598
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 891.4777
Zero-point vibrational energy (Hartree): 0.164549
Internal energy at 0 K (Hartree): -327.853165
Internal energy at 298.15 K (Hartree): -327.845418
Enthalpy at 298.15 K (Hartree): -327.844474
Free energy at 298.15 K (Hartree): -327.884479
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1781.433417573
Atomization energy at 298.15 K (kcal/mol): -1793.4590000491
Atomization enthalpy at 298.15 K (kcal/mol): -1804.128535576
Atomization free energy at 298.15 K (kcal/mol): -1654.2178904941