Molecule SMILES: CNC(=O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 5.44488, 0.7761, 0.76724
Dipole moment mu (Debye): 5.0139
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1513.4405
Zero-point vibrational energy (Hartree): 0.146214
Internal energy at 0 K (Hartree): -439.128249
Internal energy at 298.15 K (Hartree): -439.118777
Enthalpy at 298.15 K (Hartree): -439.117832
Free energy at 298.15 K (Hartree): -439.16407
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1777.193966769
Atomization energy at 298.15 K (kcal/mol): -1787.247915967
Atomization enthalpy at 298.15 K (kcal/mol): -1797.323200471
Atomization free energy at 298.15 K (kcal/mol): -1656.538418776