Molecule SMILES: N#CC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.7571, 1.76299, 1.76165
Dipole moment mu (Debye): 5.4901
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 810.3639
Zero-point vibrational energy (Hartree): 0.120712
Internal energy at 0 K (Hartree): -362.672177
Internal energy at 298.15 K (Hartree): -362.665587
Enthalpy at 298.15 K (Hartree): -362.664643
Free energy at 298.15 K (Hartree): -362.703041
Heat capacity at 298.15 K (cal/mol K): 24.986
Atomization energy at 0 K (kcal/mol): -1531.871205746
Atomization energy at 298.15 K (kcal/mol): -1541.0679776501
Atomization enthalpy at 298.15 K (kcal/mol): -1549.365529157
Atomization free energy at 298.15 K (kcal/mol): -1430.859199489