Molecule SMILES: NC(=O)C1CC1OC=N
Rotational constants A, B, C (GHz): 2.30407, 1.32778, 1.00537
Dipole moment mu (Debye): 4.1232
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1207.8764
Zero-point vibrational energy (Hartree): 0.134869
Internal energy at 0 K (Hartree): -455.152524
Internal energy at 298.15 K (Hartree): -455.143123
Enthalpy at 298.15 K (Hartree): -455.142179
Free energy at 298.15 K (Hartree): -455.18784
Heat capacity at 298.15 K (cal/mol K): 33.337
Atomization energy at 0 K (kcal/mol): -1643.8225764001
Atomization energy at 298.15 K (kcal/mol): -1653.031898484
Atomization enthalpy at 298.15 K (kcal/mol): -1662.514814492
Atomization free energy at 298.15 K (kcal/mol): -1529.227510329