Molecule SMILES: O=CC1C2CC3(CC3)N12
Rotational constants A, B, C (GHz): 2.74318, 1.6492, 1.3398
Dipole moment mu (Debye): 1.5779
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1007.802
Zero-point vibrational energy (Hartree): 0.146818
Internal energy at 0 K (Hartree): -401.888078
Internal energy at 298.15 K (Hartree): -401.880112
Enthalpy at 298.15 K (Hartree): -401.879168
Free energy at 298.15 K (Hartree): -401.920531
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1763.1603554931
Atomization energy at 298.15 K (kcal/mol): -1774.1599607541
Atomization enthalpy at 298.15 K (kcal/mol): -1784.235872767
Atomization free energy at 298.15 K (kcal/mol): -1640.6473808601