Molecule SMILES: N#CC1CC2OC12
Rotational constants A, B, C (GHz): 6.16472, 2.18423, 1.93699
Dipole moment mu (Debye): 5.0994
Isotropic polarizability alpha (Bohr^3): 54.15
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 652.1015
Zero-point vibrational energy (Hartree): 0.090689
Internal energy at 0 K (Hartree): -323.344889
Internal energy at 298.15 K (Hartree): -323.339112
Enthalpy at 298.15 K (Hartree): -323.338168
Free energy at 298.15 K (Hartree): -323.374574
Heat capacity at 298.15 K (cal/mol K): 21.132
Atomization energy at 0 K (kcal/mol): -1230.685711016
Atomization energy at 298.15 K (kcal/mol): -1237.726361996
Atomization enthalpy at 298.15 K (kcal/mol): -1244.245552997
Atomization free energy at 298.15 K (kcal/mol): -1151.431951825