Molecule SMILES: CC1COCC2NC2C1
Rotational constants A, B, C (GHz): 2.57414, 1.42364, 1.004
Dipole moment mu (Debye): 1.3689
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1236.8172
Zero-point vibrational energy (Hartree): 0.196673
Internal energy at 0 K (Hartree): -404.328649
Internal energy at 298.15 K (Hartree): -404.320284
Enthalpy at 298.15 K (Hartree): -404.31934
Free energy at 298.15 K (Hartree): -404.361222
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -2038.9373833041
Atomization energy at 298.15 K (kcal/mol): -2053.24082345
Atomization enthalpy at 298.15 K (kcal/mol): -2065.688719483
Atomization free energy at 298.15 K (kcal/mol): -1889.757786207