Molecule SMILES: N#CC1CCCOCO1
Rotational constants A, B, C (GHz): 3.18642, 1.19807, 0.93117
Dipole moment mu (Debye): 4.4724
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1229.2719
Zero-point vibrational energy (Hartree): 0.14924
Internal energy at 0 K (Hartree): -439.090472
Internal energy at 298.15 K (Hartree): -439.082205
Enthalpy at 298.15 K (Hartree): -439.081261
Free energy at 298.15 K (Hartree): -439.124019
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1753.488559276
Atomization energy at 298.15 K (kcal/mol): -1764.298656819
Atomization enthalpy at 298.15 K (kcal/mol): -1774.374568832
Atomization free energy at 298.15 K (kcal/mol): -1631.406055817