Molecule SMILES: O=CN1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.73026, 1.13167, 1.08139
Dipole moment mu (Debye): 4.0589
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1146.0077
Zero-point vibrational energy (Hartree): 0.148711
Internal energy at 0 K (Hartree): -401.843489
Internal energy at 298.15 K (Hartree): -401.8363
Enthalpy at 298.15 K (Hartree): -401.835356
Free energy at 298.15 K (Hartree): -401.875338
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1735.180356692
Atomization energy at 298.15 K (kcal/mol): -1746.6675364461
Atomization enthalpy at 298.15 K (kcal/mol): -1756.743448459
Atomization free energy at 298.15 K (kcal/mol): -1612.288366623