Molecule SMILES: N#CCOC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.27749, 0.82912, 0.81556
Dipole moment mu (Debye): 4.6389
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1424.3876
Zero-point vibrational energy (Hartree): 0.147853
Internal energy at 0 K (Hartree): -401.899189
Internal energy at 298.15 K (Hartree): -401.891049
Enthalpy at 298.15 K (Hartree): -401.890104
Free energy at 298.15 K (Hartree): -401.933124
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1770.132607992
Atomization energy at 298.15 K (kcal/mol): -1781.023026687
Atomization enthalpy at 298.15 K (kcal/mol): -1791.098311191
Atomization free energy at 298.15 K (kcal/mol): -1648.549601697