Molecule SMILES: CCCC1(OC1C)C#C
Rotational constants A, B, C (GHz): 1.89788, 1.21642, 0.84118
Dipole moment mu (Debye): 1.6851
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1473.4245
Zero-point vibrational energy (Hartree): 0.178669
Internal energy at 0 K (Hartree): -387.048371
Internal energy at 298.15 K (Hartree): -387.037764
Enthalpy at 298.15 K (Hartree): -387.03682
Free energy at 298.15 K (Hartree): -387.084265
Heat capacity at 298.15 K (cal/mol K): 38.494
Atomization energy at 0 K (kcal/mol): -2012.00720706
Atomization energy at 298.15 K (kcal/mol): -2024.015846793
Atomization enthalpy at 298.15 K (kcal/mol): -2035.870746821
Atomization free energy at 298.15 K (kcal/mol): -1871.9051551571