Molecule SMILES: CC12CN3CC(CC13)O2
Rotational constants A, B, C (GHz): 2.82955, 1.93853, 1.67173
Dipole moment mu (Debye): 0.8265
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 917.7078
Zero-point vibrational energy (Hartree): 0.173863
Internal energy at 0 K (Hartree): -403.13597
Internal energy at 298.15 K (Hartree): -403.129115
Enthalpy at 298.15 K (Hartree): -403.12817
Free energy at 298.15 K (Hartree): -403.166645
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1918.372196607
Atomization energy at 298.15 K (kcal/mol): -1931.8460698551
Atomization enthalpy at 298.15 K (kcal/mol): -1943.107346369
Atomization free energy at 298.15 K (kcal/mol): -1781.3725492001