Molecule SMILES: N#CC1COCCC=C1
Rotational constants A, B, C (GHz): 3.26852, 1.17613, 0.90872
Dipole moment mu (Debye): 4.2374
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1253.113
Zero-point vibrational energy (Hartree): 0.14938
Internal energy at 0 K (Hartree): -401.961676
Internal energy at 298.15 K (Hartree): -401.953532
Enthalpy at 298.15 K (Hartree): -401.952588
Free energy at 298.15 K (Hartree): -401.994804
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1809.343762875
Atomization energy at 298.15 K (kcal/mol): -1820.231671534
Atomization enthalpy at 298.15 K (kcal/mol): -1830.307583547
Atomization free energy at 298.15 K (kcal/mol): -1687.254356817