Molecule SMILES: CC1C(O)C2C3CC3N12
Rotational constants A, B, C (GHz): 2.37786, 1.79564, 1.54336
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 985.5222
Zero-point vibrational energy (Hartree): 0.171406
Internal energy at 0 K (Hartree): -403.065152
Internal energy at 298.15 K (Hartree): -403.057001
Enthalpy at 298.15 K (Hartree): -403.056057
Free energy at 298.15 K (Hartree): -403.097346
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1873.9332642451
Atomization energy at 298.15 K (kcal/mol): -1886.5938858291
Atomization enthalpy at 298.15 K (kcal/mol): -1897.855789852
Atomization free energy at 298.15 K (kcal/mol): -1737.886803009