Molecule SMILES: O=CC1OC2C3NC2C13
Rotational constants A, B, C (GHz): 4.22801, 1.2592, 1.13776
Dipole moment mu (Debye): 1.7386
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1056.3332
Zero-point vibrational energy (Hartree): 0.125084
Internal energy at 0 K (Hartree): -437.815375
Internal energy at 298.15 K (Hartree): -437.80849
Enthalpy at 298.15 K (Hartree): -437.807546
Free energy at 298.15 K (Hartree): -437.847337
Heat capacity at 298.15 K (cal/mol K): 26.506
Atomization energy at 0 K (kcal/mol): -1581.2053358171
Atomization energy at 298.15 K (kcal/mol): -1591.10554531
Atomization enthalpy at 298.15 K (kcal/mol): -1599.995465313
Atomization free energy at 298.15 K (kcal/mol): -1471.499192365