Molecule SMILES: N#CC12CC3CC(O1)C23
Rotational constants A, B, C (GHz): 4.03504, 1.43984, 1.27162
Dipole moment mu (Debye): 4.8668
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 984.1114
Zero-point vibrational energy (Hartree): 0.125807
Internal energy at 0 K (Hartree): -400.710569
Internal energy at 298.15 K (Hartree): -400.70384
Enthalpy at 298.15 K (Hartree): -400.702896
Free energy at 298.15 K (Hartree): -400.741587
Heat capacity at 298.15 K (cal/mol K): 26.941
Atomization energy at 0 K (kcal/mol): -1652.1144803261
Atomization energy at 298.15 K (kcal/mol): -1662.1132087321
Atomization enthalpy at 298.15 K (kcal/mol): -1671.003128735
Atomization free energy at 298.15 K (kcal/mol): -1542.07199205