Molecule SMILES: N#CC12CCC1COC2
Rotational constants A, B, C (GHz): 2.60905, 1.54262, 1.27199
Dipole moment mu (Debye): 3.2657
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1043.686
Zero-point vibrational energy (Hartree): 0.149953
Internal energy at 0 K (Hartree): -401.960337
Internal energy at 298.15 K (Hartree): -401.952666
Enthalpy at 298.15 K (Hartree): -401.951722
Free energy at 298.15 K (Hartree): -401.992891
Heat capacity at 298.15 K (cal/mol K): 29.335
Atomization energy at 0 K (kcal/mol): -1808.503528324
Atomization energy at 298.15 K (kcal/mol): -1819.6882487401
Atomization enthalpy at 298.15 K (kcal/mol): -1829.764160753
Atomization free energy at 298.15 K (kcal/mol): -1686.0539321