Molecule SMILES: N#CC12CN1C1COC21
Rotational constants A, B, C (GHz): 4.09126, 1.31961, 1.20407
Dipole moment mu (Debye): 4.327
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1016.1705
Zero-point vibrational energy (Hartree): 0.113677
Internal energy at 0 K (Hartree): -416.731641
Internal energy at 298.15 K (Hartree): -416.724733
Enthalpy at 298.15 K (Hartree): -416.723788
Free energy at 298.15 K (Hartree): -416.76299
Heat capacity at 298.15 K (cal/mol K): 26.837
Atomization energy at 0 K (kcal/mol): -1516.73317863
Atomization energy at 298.15 K (kcal/mol): -1525.7304026721
Atomization enthalpy at 298.15 K (kcal/mol): -1534.026699161
Atomization free energy at 298.15 K (kcal/mol): -1413.2757698