Molecule SMILES: N#CC1OCCC11CN1
Rotational constants A, B, C (GHz): 2.18281, 1.74366, 1.19714
Dipole moment mu (Debye): 2.5407
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1056.7134
Zero-point vibrational energy (Hartree): 0.137449
Internal energy at 0 K (Hartree): -417.989493
Internal energy at 298.15 K (Hartree): -417.981489
Enthalpy at 298.15 K (Hartree): -417.980545
Free energy at 298.15 K (Hartree): -418.02314
Heat capacity at 298.15 K (cal/mol K): 29.658
Atomization energy at 0 K (kcal/mol): -1678.195009384
Atomization energy at 298.15 K (kcal/mol): -1688.28158905
Atomization enthalpy at 298.15 K (kcal/mol): -1697.764505058
Atomization free energy at 298.15 K (kcal/mol): -1562.808654464