Molecule SMILES: OC12CN3C1CC23
Rotational constants A, B, C (GHz): 4.40278, 3.47061, 2.54325
Dipole moment mu (Debye): 1.7406
Isotropic polarizability alpha (Bohr^3): 57.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 569.9675
Zero-point vibrational energy (Hartree): 0.114109
Internal energy at 0 K (Hartree): -324.474954
Internal energy at 298.15 K (Hartree): -324.4694
Enthalpy at 298.15 K (Hartree): -324.468456
Free energy at 298.15 K (Hartree): -324.503856
Heat capacity at 298.15 K (cal/mol K): 22.175
Atomization energy at 0 K (kcal/mol): -1311.9600491871
Atomization energy at 298.15 K (kcal/mol): -1320.917740162
Atomization enthalpy at 298.15 K (kcal/mol): -1328.622923173
Atomization free energy at 298.15 K (kcal/mol): -1218.843988677