Molecule SMILES: CN=COC(C)CC#C
Rotational constants A, B, C (GHz): 1.95958, 1.10643, 0.74339
Dipole moment mu (Debye): 2.8284
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1565.9716
Zero-point vibrational energy (Hartree): 0.166795
Internal energy at 0 K (Hartree): -403.115394
Internal energy at 298.15 K (Hartree): -403.104626
Enthalpy at 298.15 K (Hartree): -403.103682
Free energy at 298.15 K (Hartree): -403.15196
Heat capacity at 298.15 K (cal/mol K): 38.023
Atomization energy at 0 K (kcal/mol): -1905.460571423
Atomization energy at 298.15 K (kcal/mol): -1916.479001954
Atomization enthalpy at 298.15 K (kcal/mol): -1927.740905977
Atomization free energy at 298.15 K (kcal/mol): -1772.157579535