Molecule SMILES: N#CC12OC3C1C=CC23
Rotational constants A, B, C (GHz): 2.99237, 1.72622, 1.39441
Dipole moment mu (Debye): 4.52
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 913.6775
Zero-point vibrational energy (Hartree): 0.101492
Internal energy at 0 K (Hartree): -399.476319
Internal energy at 298.15 K (Hartree): -399.469824
Enthalpy at 298.15 K (Hartree): -399.46888
Free energy at 298.15 K (Hartree): -399.507179
Heat capacity at 298.15 K (cal/mol K): 25.933
Atomization energy at 0 K (kcal/mol): -1505.46311699
Atomization energy at 298.15 K (kcal/mol): -1513.831577014
Atomization enthalpy at 298.15 K (kcal/mol): -1521.535505007
Atomization free energy at 298.15 K (kcal/mol): -1408.692444064