Molecule SMILES: OC1C(NC1=O)C1CN1
Rotational constants A, B, C (GHz): 3.13765, 1.14848, 0.95845
Dipole moment mu (Debye): 2.2795
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1225.7397
Zero-point vibrational energy (Hartree): 0.136075
Internal energy at 0 K (Hartree): -455.123814
Internal energy at 298.15 K (Hartree): -455.11512
Enthalpy at 298.15 K (Hartree): -455.114176
Free energy at 298.15 K (Hartree): -455.157822
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1625.80679301
Atomization energy at 298.15 K (kcal/mol): -1635.459763957
Atomization enthalpy at 298.15 K (kcal/mol): -1644.942679965
Atomization free energy at 298.15 K (kcal/mol): -1510.390945167