Molecule SMILES: N#CC#CC1CCCO1
Rotational constants A, B, C (GHz): 4.99528, 0.71087, 0.68475
Dipole moment mu (Debye): 5.569
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1615.4813
Zero-point vibrational energy (Hartree): 0.125569
Internal energy at 0 K (Hartree): -400.739624
Internal energy at 298.15 K (Hartree): -400.731305
Enthalpy at 298.15 K (Hartree): -400.73036
Free energy at 298.15 K (Hartree): -400.774046
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1670.346754321
Atomization energy at 298.15 K (kcal/mol): -1679.3477434171
Atomization enthalpy at 298.15 K (kcal/mol): -1688.237035911
Atomization free energy at 298.15 K (kcal/mol): -1562.440306681