Molecule SMILES: CC12CC(O)(C1)C21CN1
Rotational constants A, B, C (GHz): 2.12905, 1.84602, 1.29212
Dipole moment mu (Debye): 1.9629
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1067.3993
Zero-point vibrational energy (Hartree): 0.170428
Internal energy at 0 K (Hartree): -403.074169
Internal energy at 298.15 K (Hartree): -403.065567
Enthalpy at 298.15 K (Hartree): -403.064623
Free energy at 298.15 K (Hartree): -403.106668
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1879.5915128981
Atomization energy at 298.15 K (kcal/mol): -1891.969127923
Atomization enthalpy at 298.15 K (kcal/mol): -1903.231031946
Atomization free energy at 298.15 K (kcal/mol): -1743.736441907