Molecule SMILES: N#CC1CC11CCCO1
Rotational constants A, B, C (GHz): 3.08392, 1.22043, 1.0629
Dipole moment mu (Debye): 3.712
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1173.9565
Zero-point vibrational energy (Hartree): 0.148815
Internal energy at 0 K (Hartree): -401.960286
Internal energy at 298.15 K (Hartree): -401.952145
Enthalpy at 298.15 K (Hartree): -401.951201
Free energy at 298.15 K (Hartree): -401.993743
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1808.471525365
Atomization energy at 298.15 K (kcal/mol): -1819.361316551
Atomization enthalpy at 298.15 K (kcal/mol): -1829.437228564
Atomization free energy at 298.15 K (kcal/mol): -1686.588569768