Molecule SMILES: N#CC12CC3CC1C3O2
Rotational constants A, B, C (GHz): 3.59383, 1.47547, 1.39859
Dipole moment mu (Debye): 4.7442
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 954.1784
Zero-point vibrational energy (Hartree): 0.126516
Internal energy at 0 K (Hartree): -400.717164
Internal energy at 298.15 K (Hartree): -400.710699
Enthalpy at 298.15 K (Hartree): -400.709755
Free energy at 298.15 K (Hartree): -400.747928
Heat capacity at 298.15 K (cal/mol K): 26.441
Atomization energy at 0 K (kcal/mol): -1656.2529021811
Atomization energy at 298.15 K (kcal/mol): -1666.417292963
Atomization enthalpy at 298.15 K (kcal/mol): -1675.307212966
Atomization free energy at 298.15 K (kcal/mol): -1546.051026619