Molecule SMILES: C1CC1C2=NCC(=O)O2
Rotational constants A, B, C (GHz): 5.07485, 0.99978, 0.89861
Dipole moment mu (Debye): 2.7654
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1274.1282
Zero-point vibrational energy (Hartree): 0.125049
Internal energy at 0 K (Hartree): -437.930054
Internal energy at 298.15 K (Hartree): -437.922384
Enthalpy at 298.15 K (Hartree): -437.92144
Free energy at 298.15 K (Hartree): -437.963282
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1653.167440428
Atomization energy at 298.15 K (kcal/mol): -1662.5750553561
Atomization enthalpy at 298.15 K (kcal/mol): -1671.4649753591
Atomization free energy at 298.15 K (kcal/mol): -1544.25572337