Molecule SMILES: N#CC#CCC1CO1
Rotational constants A, B, C (GHz): 8.94546, 0.75592, 0.71687
Dipole moment mu (Debye): 6.0138
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1463.5323
Zero-point vibrational energy (Hartree): 0.094798
Internal energy at 0 K (Hartree): -361.423508
Internal energy at 298.15 K (Hartree): -361.415769
Enthalpy at 298.15 K (Hartree): -361.414824
Free energy at 298.15 K (Hartree): -361.45664
Heat capacity at 298.15 K (cal/mol K): 26.563
Atomization energy at 0 K (kcal/mol): -1376.1717901391
Atomization energy at 298.15 K (kcal/mol): -1382.8704487141
Atomization enthalpy at 298.15 K (kcal/mol): -1389.981380702
Atomization free energy at 298.15 K (kcal/mol): -1289.953936066