Molecule SMILES: N#CCC1OCC2NC12
Rotational constants A, B, C (GHz): 4.15107, 1.07436, 0.93686
Dipole moment mu (Debye): 6.6252
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1227.2889
Zero-point vibrational energy (Hartree): 0.137626
Internal energy at 0 K (Hartree): -417.997315
Internal energy at 298.15 K (Hartree): -417.989489
Enthalpy at 298.15 K (Hartree): -417.988544
Free energy at 298.15 K (Hartree): -418.030298
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1683.1033847821
Atomization energy at 298.15 K (kcal/mol): -1693.30166105
Atomization enthalpy at 298.15 K (kcal/mol): -1702.783949549
Atomization free energy at 298.15 K (kcal/mol): -1567.300363886