Molecule SMILES: N#CCC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.28503, 1.14286, 1.03501
Dipole moment mu (Debye): 2.7906
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1123.5043
Zero-point vibrational energy (Hartree): 0.113576
Internal energy at 0 K (Hartree): -416.814882
Internal energy at 298.15 K (Hartree): -416.807441
Enthalpy at 298.15 K (Hartree): -416.806497
Free energy at 298.15 K (Hartree): -416.847457
Heat capacity at 298.15 K (cal/mol K): 27.715
Atomization energy at 0 K (kcal/mol): -1568.9676552991
Atomization energy at 298.15 K (kcal/mol): -1577.630417044
Atomization enthalpy at 298.15 K (kcal/mol): -1585.927341042
Atomization free energy at 298.15 K (kcal/mol): -1466.2795725031