Molecule SMILES: CC1C2N1C(C)C2(C)C
Rotational constants A, B, C (GHz): 2.18749, 1.48751, 1.21724
Dipole moment mu (Debye): 1.5067
Isotropic polarizability alpha (Bohr^3): 89.26
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1215.2475
Zero-point vibrational energy (Hartree): 0.215879
Internal energy at 0 K (Hartree): -368.377996
Internal energy at 298.15 K (Hartree): -368.367973
Enthalpy at 298.15 K (Hartree): -368.367029
Free energy at 298.15 K (Hartree): -368.41183
Heat capacity at 298.15 K (cal/mol K): 39.015
Atomization energy at 0 K (kcal/mol): -2206.236302776
Atomization energy at 298.15 K (kcal/mol): -2221.2770659971
Atomization enthalpy at 298.15 K (kcal/mol): -2234.91095404
Atomization free energy at 298.15 K (kcal/mol): -2044.733056428