Molecule SMILES: N#CCOC1C2CC1C2
Rotational constants A, B, C (GHz): 3.45341, 1.1357, 1.00573
Dipole moment mu (Debye): 3.0679
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1212.9968
Zero-point vibrational energy (Hartree): 0.148369
Internal energy at 0 K (Hartree): -401.894872
Internal energy at 298.15 K (Hartree): -401.886935
Enthalpy at 298.15 K (Hartree): -401.88599
Free energy at 298.15 K (Hartree): -401.928514
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1767.423651639
Atomization energy at 298.15 K (kcal/mol): -1778.441454661
Atomization enthalpy at 298.15 K (kcal/mol): -1788.516739165
Atomization free energy at 298.15 K (kcal/mol): -1645.656785207