Molecule SMILES: N#CC1OC2COCC12
Rotational constants A, B, C (GHz): 3.11747, 1.38516, 1.16128
Dipole moment mu (Debye): 3.95
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1052.8226
Zero-point vibrational energy (Hartree): 0.126107
Internal energy at 0 K (Hartree): -437.871383
Internal energy at 298.15 K (Hartree): -437.864012
Enthalpy at 298.15 K (Hartree): -437.863067
Free energy at 298.15 K (Hartree): -437.903941
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1616.350859889
Atomization energy at 298.15 K (kcal/mol): -1625.946100008
Atomization enthalpy at 298.15 K (kcal/mol): -1634.835392502
Atomization free energy at 298.15 K (kcal/mol): -1507.018711801