Molecule SMILES: N#CC12CC(O1)C21CC1
Rotational constants A, B, C (GHz): 2.45211, 1.65363, 1.27245
Dipole moment mu (Debye): 4.5016
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1021.5111
Zero-point vibrational energy (Hartree): 0.12378
Internal energy at 0 K (Hartree): -400.663604
Internal energy at 298.15 K (Hartree): -400.656093
Enthalpy at 298.15 K (Hartree): -400.655149
Free energy at 298.15 K (Hartree): -400.695549
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1622.643520141
Atomization energy at 298.15 K (kcal/mol): -1632.151536509
Atomization enthalpy at 298.15 K (kcal/mol): -1641.041456512
Atomization free energy at 298.15 K (kcal/mol): -1513.182732708