Molecule SMILES: NC(=O)N1C2CC1C2O
Rotational constants A, B, C (GHz): 2.76175, 1.57477, 1.30692
Dipole moment mu (Debye): 3.4035
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1009.3101
Zero-point vibrational energy (Hartree): 0.136837
Internal energy at 0 K (Hartree): -455.108383
Internal energy at 298.15 K (Hartree): -455.100574
Enthalpy at 298.15 K (Hartree): -455.09963
Free energy at 298.15 K (Hartree): -455.14053
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1616.123701631
Atomization energy at 298.15 K (kcal/mol): -1626.332018043
Atomization enthalpy at 298.15 K (kcal/mol): -1635.814934051
Atomization free energy at 298.15 K (kcal/mol): -1499.540059539