Molecule SMILES: CC1(C)CN2CC12CO
Rotational constants A, B, C (GHz): 2.54232, 1.36056, 1.18626
Dipole moment mu (Debye): 2.5897
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1179.9517
Zero-point vibrational energy (Hartree): 0.193738
Internal energy at 0 K (Hartree): -404.306046
Internal energy at 298.15 K (Hartree): -404.296775
Enthalpy at 298.15 K (Hartree): -404.295831
Free energy at 298.15 K (Hartree): -404.339354
Heat capacity at 298.15 K (cal/mol K): 36.393
Atomization energy at 0 K (kcal/mol): -2024.753797377
Atomization energy at 298.15 K (kcal/mol): -2038.4887143691
Atomization enthalpy at 298.15 K (kcal/mol): -2050.936610402
Atomization free energy at 298.15 K (kcal/mol): -1876.0354193951