Molecule SMILES: CC1NC1C(O)C#N
Rotational constants A, B, C (GHz): 3.77575, 1.35611, 1.10209
Dipole moment mu (Debye): 4.3352
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1067.3968
Zero-point vibrational energy (Hartree): 0.129566
Internal energy at 0 K (Hartree): -379.899757
Internal energy at 298.15 K (Hartree): -379.891049
Enthalpy at 298.15 K (Hartree): -379.890105
Free energy at 298.15 K (Hartree): -379.933586
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1525.732912708
Atomization energy at 298.15 K (kcal/mol): -1534.4885457851
Atomization enthalpy at 298.15 K (kcal/mol): -1543.379093297
Atomization free energy at 298.15 K (kcal/mol): -1419.587882831