Molecule SMILES: COCC1(C)NC1C
Rotational constants A, B, C (GHz): 3.30716, 1.26172, 1.05841
Dipole moment mu (Debye): 1.4322
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1221.9153
Zero-point vibrational energy (Hartree): 0.186737
Internal energy at 0 K (Hartree): -366.23279
Internal energy at 298.15 K (Hartree): -366.223017
Enthalpy at 298.15 K (Hartree): -366.222073
Free energy at 298.15 K (Hartree): -366.267275
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1882.6330490211
Atomization energy at 298.15 K (kcal/mol): -1895.163776242
Atomization enthalpy at 298.15 K (kcal/mol): -1907.019303779
Atomization free energy at 298.15 K (kcal/mol): -1743.780367537