Molecule SMILES: CC12CN1C(C)(C)C2O
Rotational constants A, B, C (GHz): 2.235, 1.50083, 1.34123
Dipole moment mu (Debye): 1.7309
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1137.8036
Zero-point vibrational energy (Hartree): 0.191728
Internal energy at 0 K (Hartree): -404.316743
Internal energy at 298.15 K (Hartree): -404.30677
Enthalpy at 298.15 K (Hartree): -404.305826
Free energy at 298.15 K (Hartree): -404.350561
Heat capacity at 298.15 K (cal/mol K): 38.304
Atomization energy at 0 K (kcal/mol): -2031.46626115
Atomization energy at 298.15 K (kcal/mol): -2044.760666824
Atomization enthalpy at 298.15 K (kcal/mol): -2057.208562857
Atomization free energy at 298.15 K (kcal/mol): -1883.0679127581