Molecule SMILES: N#CC1C2OCC=CC12
Rotational constants A, B, C (GHz): 2.60858, 1.50898, 1.49585
Dipole moment mu (Debye): 4.7518
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 977.9404
Zero-point vibrational energy (Hartree): 0.125807
Internal energy at 0 K (Hartree): -400.745217
Internal energy at 298.15 K (Hartree): -400.737763
Enthalpy at 298.15 K (Hartree): -400.736819
Free energy at 298.15 K (Hartree): -400.777425
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1673.856412158
Atomization energy at 298.15 K (kcal/mol): -1683.400196539
Atomization enthalpy at 298.15 K (kcal/mol): -1692.290116542
Atomization free energy at 298.15 K (kcal/mol): -1564.560659592