Molecule SMILES: N#CC1OC2CCOC12
Rotational constants A, B, C (GHz): 2.84166, 1.59064, 1.3355
Dipole moment mu (Debye): 4.3763
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 978.2361
Zero-point vibrational energy (Hartree): 0.12602
Internal energy at 0 K (Hartree): -437.880684
Internal energy at 298.15 K (Hartree): -437.873402
Enthalpy at 298.15 K (Hartree): -437.872457
Free energy at 298.15 K (Hartree): -437.912804
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1622.187321098
Atomization energy at 298.15 K (kcal/mol): -1631.838409518
Atomization enthalpy at 298.15 K (kcal/mol): -1640.727702012
Atomization free energy at 298.15 K (kcal/mol): -1512.580324068