Molecule SMILES: N#CC12CC3OC1C3O2
Rotational constants A, B, C (GHz): 3.6928, 1.49165, 1.40657
Dipole moment mu (Debye): 3.9886
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 915.4467
Zero-point vibrational energy (Hartree): 0.102113
Internal energy at 0 K (Hartree): -436.636216
Internal energy at 298.15 K (Hartree): -436.629944
Enthalpy at 298.15 K (Hartree): -436.629
Free energy at 298.15 K (Hartree): -436.666895
Heat capacity at 298.15 K (cal/mol K): 25.119
Atomization energy at 0 K (kcal/mol): -1469.1240708
Atomization energy at 298.15 K (kcal/mol): -1477.6318378221
Atomization enthalpy at 298.15 K (kcal/mol): -1485.335765815
Atomization free energy at 298.15 K (kcal/mol): -1371.983795073