Molecule SMILES: CN1CC1C1OC1C#C
Rotational constants A, B, C (GHz): 2.59154, 1.36444, 1.1165
Dipole moment mu (Debye): 1.286
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1147.633
Zero-point vibrational energy (Hartree): 0.145179
Internal energy at 0 K (Hartree): -401.845711
Internal energy at 298.15 K (Hartree): -401.836662
Enthalpy at 298.15 K (Hartree): -401.835718
Free energy at 298.15 K (Hartree): -401.879751
Heat capacity at 298.15 K (cal/mol K): 33.529
Atomization energy at 0 K (kcal/mol): -1736.57468169
Atomization energy at 298.15 K (kcal/mol): -1746.894694704
Atomization enthalpy at 298.15 K (kcal/mol): -1756.970606717
Atomization free energy at 298.15 K (kcal/mol): -1615.05756384