Molecule SMILES: N#CC1CNC2COC12
Rotational constants A, B, C (GHz): 3.04367, 1.46655, 1.15267
Dipole moment mu (Debye): 5.4695
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1056.3128
Zero-point vibrational energy (Hartree): 0.139018
Internal energy at 0 K (Hartree): -418.000493
Internal energy at 298.15 K (Hartree): -417.993086
Enthalpy at 298.15 K (Hartree): -417.992142
Free energy at 298.15 K (Hartree): -418.032671
Heat capacity at 298.15 K (cal/mol K): 28.245
Atomization energy at 0 K (kcal/mol): -1685.097608384
Atomization energy at 298.15 K (kcal/mol): -1695.558810923
Atomization enthalpy at 298.15 K (kcal/mol): -1705.041726931
Atomization free energy at 298.15 K (kcal/mol): -1568.789442743