Molecule SMILES: NC1C(CO)OC1C#N
Rotational constants A, B, C (GHz): 2.25925, 1.28398, 1.11914
Dipole moment mu (Debye): 3.575
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1162.1988
Zero-point vibrational energy (Hartree): 0.136048
Internal energy at 0 K (Hartree): -455.119424
Internal energy at 298.15 K (Hartree): -455.11033
Enthalpy at 298.15 K (Hartree): -455.109386
Free energy at 298.15 K (Hartree): -455.153794
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1623.0520285
Atomization energy at 298.15 K (kcal/mol): -1632.453995847
Atomization enthalpy at 298.15 K (kcal/mol): -1641.936911855
Atomization free energy at 298.15 K (kcal/mol): -1507.863338915