Molecule SMILES: CNC(=O)C1CCCO1
Rotational constants A, B, C (GHz): 2.95513, 1.15875, 0.97978
Dipole moment mu (Debye): 3.0008
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1289.3776
Zero-point vibrational energy (Hartree): 0.172232
Internal energy at 0 K (Hartree): -440.329827
Internal energy at 298.15 K (Hartree): -440.320587
Enthalpy at 298.15 K (Hartree): -440.319643
Free energy at 298.15 K (Hartree): -440.364901
Heat capacity at 298.15 K (cal/mol K): 33.095
Atomization energy at 0 K (kcal/mol): -1903.3433560571
Atomization energy at 298.15 K (kcal/mol): -1915.319992831
Atomization enthalpy at 298.15 K (kcal/mol): -1926.581896854
Atomization free energy at 298.15 K (kcal/mol): -1768.848097069