Molecule SMILES: N#CC1OCCCC=C1
Rotational constants A, B, C (GHz): 3.29409, 1.19543, 0.92119
Dipole moment mu (Debye): 5.2238
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1246.0058
Zero-point vibrational energy (Hartree): 0.14881
Internal energy at 0 K (Hartree): -401.955942
Internal energy at 298.15 K (Hartree): -401.94775
Enthalpy at 298.15 K (Hartree): -401.946806
Free energy at 298.15 K (Hartree): -401.98932
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1805.745626269
Atomization energy at 298.15 K (kcal/mol): -1816.603414496
Atomization enthalpy at 298.15 K (kcal/mol): -1826.679326509
Atomization free energy at 298.15 K (kcal/mol): -1683.813097461