Molecule SMILES: N#CC1C2C3COC1C23
Rotational constants A, B, C (GHz): 3.00947, 1.67742, 1.48596
Dipole moment mu (Debye): 4.8586
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 918.1362
Zero-point vibrational energy (Hartree): 0.126876
Internal energy at 0 K (Hartree): -400.731606
Internal energy at 298.15 K (Hartree): -400.724909
Enthalpy at 298.15 K (Hartree): -400.723965
Free energy at 298.15 K (Hartree): -400.76276
Heat capacity at 298.15 K (cal/mol K): 26.466
Atomization energy at 0 K (kcal/mol): -1665.315387159
Atomization energy at 298.15 K (kcal/mol): -1675.3341958531
Atomization enthalpy at 298.15 K (kcal/mol): -1684.224115856
Atomization free energy at 298.15 K (kcal/mol): -1555.3582401071