Molecule SMILES: CC1NC(=O)C2OC12C
Rotational constants A, B, C (GHz): 2.58311, 1.57121, 1.17195
Dipole moment mu (Debye): 4.3635
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1089.1567
Zero-point vibrational energy (Hartree): 0.147212
Internal energy at 0 K (Hartree): -439.119071
Internal energy at 298.15 K (Hartree): -439.110511
Enthalpy at 298.15 K (Hartree): -439.109567
Free energy at 298.15 K (Hartree): -439.15195
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1771.4346891671
Atomization energy at 298.15 K (kcal/mol): -1782.060926573
Atomization enthalpy at 298.15 K (kcal/mol): -1792.1368385861
Atomization free energy at 298.15 K (kcal/mol): -1648.933009696