Molecule SMILES: CC12CC3(CN3)C1(C)O2
Rotational constants A, B, C (GHz): 2.78053, 1.43951, 1.19305
Dipole moment mu (Debye): 1.7456
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1133.3251
Zero-point vibrational energy (Hartree): 0.169082
Internal energy at 0 K (Hartree): -403.097038
Internal energy at 298.15 K (Hartree): -403.087987
Enthalpy at 298.15 K (Hartree): -403.087043
Free energy at 298.15 K (Hartree): -403.130281
Heat capacity at 298.15 K (cal/mol K): 34.661
Atomization energy at 0 K (kcal/mol): -1893.942016219
Atomization energy at 298.15 K (kcal/mol): -1906.0378797031
Atomization enthalpy at 298.15 K (kcal/mol): -1917.299783726
Atomization free energy at 298.15 K (kcal/mol): -1758.5538119241