Molecule SMILES: N#CC1OC1C1CCO1
Rotational constants A, B, C (GHz): 2.97785, 1.38248, 1.09754
Dipole moment mu (Debye): 4.9836
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1098.9662
Zero-point vibrational energy (Hartree): 0.123963
Internal energy at 0 K (Hartree): -437.843891
Internal energy at 298.15 K (Hartree): -437.835742
Enthalpy at 298.15 K (Hartree): -437.834798
Free energy at 298.15 K (Hartree): -437.877548
Heat capacity at 298.15 K (cal/mol K): 28.996
Atomization energy at 0 K (kcal/mol): -1599.099382461
Atomization energy at 298.15 K (kcal/mol): -1608.206420578
Atomization enthalpy at 298.15 K (kcal/mol): -1617.096340581
Atomization free energy at 298.15 K (kcal/mol): -1490.456866764