Molecule SMILES: N#CC1C2COC1OC2
Rotational constants A, B, C (GHz): 3.28187, 1.46038, 1.41654
Dipole moment mu (Debye): 3.908
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 956.6148
Zero-point vibrational energy (Hartree): 0.127256
Internal energy at 0 K (Hartree): -437.901385
Internal energy at 298.15 K (Hartree): -437.894558
Enthalpy at 298.15 K (Hartree): -437.893614
Free energy at 298.15 K (Hartree): -437.932692
Heat capacity at 298.15 K (cal/mol K): 26.57
Atomization energy at 0 K (kcal/mol): -1635.177384907
Atomization energy at 298.15 K (kcal/mol): -1645.1139899221
Atomization enthalpy at 298.15 K (kcal/mol): -1654.003909925
Atomization free energy at 298.15 K (kcal/mol): -1525.06022306