Molecule SMILES: NC1(CO)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.32304, 1.34625, 1.00303
Dipole moment mu (Debye): 5.0642
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1185.7586
Zero-point vibrational energy (Hartree): 0.13456
Internal energy at 0 K (Hartree): -455.12422
Internal energy at 298.15 K (Hartree): -455.11473
Enthalpy at 298.15 K (Hartree): -455.113786
Free energy at 298.15 K (Hartree): -455.15825
Heat capacity at 298.15 K (cal/mol K): 35.138
Atomization energy at 0 K (kcal/mol): -1626.061561664
Atomization energy at 298.15 K (kcal/mol): -1635.215035447
Atomization enthalpy at 298.15 K (kcal/mol): -1644.697951455
Atomization free energy at 298.15 K (kcal/mol): -1510.659519019