Molecule SMILES: CCC#CC(C)OC=N
Rotational constants A, B, C (GHz): 2.15782, 0.80714, 0.61803
Dipole moment mu (Debye): 3.9035
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1852.3909
Zero-point vibrational energy (Hartree): 0.168042
Internal energy at 0 K (Hartree): -403.125836
Internal energy at 298.15 K (Hartree): -403.114814
Enthalpy at 298.15 K (Hartree): -403.11387
Free energy at 298.15 K (Hartree): -403.16467
Heat capacity at 298.15 K (cal/mol K): 37.426
Atomization energy at 0 K (kcal/mol): -1912.0130204011
Atomization energy at 298.15 K (kcal/mol): -1922.8720636461
Atomization enthalpy at 298.15 K (kcal/mol): -1934.133967669
Atomization free energy at 298.15 K (kcal/mol): -1780.1332189251