Molecule SMILES: NC1C(O)CC1(O)C#N
Rotational constants A, B, C (GHz): 2.88612, 1.28175, 1.15257
Dipole moment mu (Debye): 3.9509
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1101.8171
Zero-point vibrational energy (Hartree): 0.136352
Internal energy at 0 K (Hartree): -455.136653
Internal energy at 298.15 K (Hartree): -455.128046
Enthalpy at 298.15 K (Hartree): -455.127102
Free energy at 298.15 K (Hartree): -455.169539
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1633.8633810611
Atomization energy at 298.15 K (kcal/mol): -1643.570945291
Atomization enthalpy at 298.15 K (kcal/mol): -1653.053861299
Atomization free energy at 298.15 K (kcal/mol): -1517.74346812