Molecule SMILES: CCC12C3C(C)C1CN23
Rotational constants A, B, C (GHz): 2.72204, 1.37808, 1.17345
Dipole moment mu (Debye): 1.7215
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1193.6277
Zero-point vibrational energy (Hartree): 0.194607
Internal energy at 0 K (Hartree): -367.158629
Internal energy at 298.15 K (Hartree): -367.149917
Enthalpy at 298.15 K (Hartree): -367.148973
Free energy at 298.15 K (Hartree): -367.191865
Heat capacity at 298.15 K (cal/mol K): 33.922
Atomization energy at 0 K (kcal/mol): -2068.9241558871
Atomization energy at 298.15 K (kcal/mol): -2083.0104779191
Atomization enthalpy at 298.15 K (kcal/mol): -2095.458373952
Atomization free energy at 298.15 K (kcal/mol): -1920.4166209291