Molecule SMILES: N#CCOC1CC=CC1
Rotational constants A, B, C (GHz): 3.64299, 1.02963, 0.83226
Dipole moment mu (Debye): 3.2107
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1342.5174
Zero-point vibrational energy (Hartree): 0.147917
Internal energy at 0 K (Hartree): -401.958556
Internal energy at 298.15 K (Hartree): -401.949972
Enthalpy at 298.15 K (Hartree): -401.949028
Free energy at 298.15 K (Hartree): -401.993207
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1807.385934795
Atomization energy at 298.15 K (kcal/mol): -1817.997739494
Atomization enthalpy at 298.15 K (kcal/mol): -1828.073651507
Atomization free energy at 298.15 K (kcal/mol): -1686.252224944