Molecule SMILES: N#CC12CC(C1)C21CO1
Rotational constants A, B, C (GHz): 2.45828, 1.66197, 1.27287
Dipole moment mu (Debye): 4.4303
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1014.1664
Zero-point vibrational energy (Hartree): 0.124937
Internal energy at 0 K (Hartree): -400.685489
Internal energy at 298.15 K (Hartree): -400.678191
Enthalpy at 298.15 K (Hartree): -400.677247
Free energy at 298.15 K (Hartree): -400.717232
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1636.3765546061
Atomization energy at 298.15 K (kcal/mol): -1646.0182303911
Atomization enthalpy at 298.15 K (kcal/mol): -1654.908150394
Atomization free energy at 298.15 K (kcal/mol): -1526.7890103551