Molecule SMILES: CCCC#CC(=N)OC
Rotational constants A, B, C (GHz): 4.7794, 0.53235, 0.48477
Dipole moment mu (Debye): 1.993
Isotropic polarizability alpha (Bohr^3): 90.38
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 2305.0834
Zero-point vibrational energy (Hartree): 0.168654
Internal energy at 0 K (Hartree): -403.128503
Internal energy at 298.15 K (Hartree): -403.117695
Enthalpy at 298.15 K (Hartree): -403.116751
Free energy at 298.15 K (Hartree): -403.166869
Heat capacity at 298.15 K (cal/mol K): 37.031
Atomization energy at 0 K (kcal/mol): -1913.6865869041
Atomization energy at 298.15 K (kcal/mol): -1924.6799170751
Atomization enthalpy at 298.15 K (kcal/mol): -1935.941821098
Atomization free energy at 298.15 K (kcal/mol): -1781.5131112161