Molecule SMILES: O=C(NCC#N)C1CO1
Rotational constants A, B, C (GHz): 2.94506, 0.95935, 0.81437
Dipole moment mu (Debye): 2.9306
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1373.8152
Zero-point vibrational energy (Hartree): 0.112116
Internal energy at 0 K (Hartree): -453.957948
Internal energy at 298.15 K (Hartree): -453.949189
Enthalpy at 298.15 K (Hartree): -453.948245
Free energy at 298.15 K (Hartree): -453.992945
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1522.06700513
Atomization energy at 298.15 K (kcal/mol): -1529.902082504
Atomization enthalpy at 298.15 K (kcal/mol): -1538.199006502
Atomization free energy at 298.15 K (kcal/mol): -1420.64272546