Molecule SMILES: OC12CN(C1)C2
Rotational constants A, B, C (GHz): 6.47877, 3.57961, 3.5684
Dipole moment mu (Debye): 1.7613
Isotropic polarizability alpha (Bohr^3): 50.04
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 459.4671
Zero-point vibrational energy (Hartree): 0.109323
Internal energy at 0 K (Hartree): -286.408473
Internal energy at 298.15 K (Hartree): -286.403385
Enthalpy at 298.15 K (Hartree): -286.402441
Free energy at 298.15 K (Hartree): -286.436586
Heat capacity at 298.15 K (cal/mol K): 19.785
Atomization energy at 0 K (kcal/mol): -1174.090674306
Atomization energy at 298.15 K (kcal/mol): -1182.451604222
Atomization enthalpy at 298.15 K (kcal/mol): -1189.564418737
Atomization free energy at 298.15 K (kcal/mol): -1089.6066276