Molecule SMILES: CC12CN3CC3(C)C1O2
Rotational constants A, B, C (GHz): 3.11634, 1.51506, 1.25312
Dipole moment mu (Debye): 2.3549
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1080.4467
Zero-point vibrational energy (Hartree): 0.170483
Internal energy at 0 K (Hartree): -403.123688
Internal energy at 298.15 K (Hartree): -403.115341
Enthalpy at 298.15 K (Hartree): -403.114397
Free energy at 298.15 K (Hartree): -403.155969
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1910.6651310691
Atomization energy at 298.15 K (kcal/mol): -1923.2027608891
Atomization enthalpy at 298.15 K (kcal/mol): -1934.464664912
Atomization free energy at 298.15 K (kcal/mol): -1774.6732631161