Molecule SMILES: CC1(C)C2N1C1CC21O
Rotational constants A, B, C (GHz): 3.22787, 1.31319, 1.1632
Dipole moment mu (Debye): 2.6097
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1144.8301
Zero-point vibrational energy (Hartree): 0.168935
Internal energy at 0 K (Hartree): -403.047974
Internal energy at 298.15 K (Hartree): -403.039162
Enthalpy at 298.15 K (Hartree): -403.038218
Free energy at 298.15 K (Hartree): -403.080665
Heat capacity at 298.15 K (cal/mol K): 35.133
Atomization energy at 0 K (kcal/mol): -1863.153914643
Atomization energy at 298.15 K (kcal/mol): -1875.399752778
Atomization enthalpy at 298.15 K (kcal/mol): -1886.661656801
Atomization free energy at 298.15 K (kcal/mol): -1727.41932538