Molecule SMILES: CN(C)C1COC1C#C
Rotational constants A, B, C (GHz): 2.18925, 1.45431, 1.01642
Dipole moment mu (Debye): 2.2011
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1235.5853
Zero-point vibrational energy (Hartree): 0.168697
Internal energy at 0 K (Hartree): -403.068362
Internal energy at 298.15 K (Hartree): -403.05871
Enthalpy at 298.15 K (Hartree): -403.057766
Free energy at 298.15 K (Hartree): -403.102788
Heat capacity at 298.15 K (cal/mol K): 35.56
Atomization energy at 0 K (kcal/mol): -1875.947568135
Atomization energy at 298.15 K (kcal/mol): -1887.6662987101
Atomization enthalpy at 298.15 K (kcal/mol): -1898.928202733
Atomization free energy at 298.15 K (kcal/mol): -1741.301706987