Molecule SMILES: O=C1CC23CC12N=CO3
Rotational constants A, B, C (GHz): 3.20098, 1.74338, 1.53807
Dipole moment mu (Debye): 3.3976
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 866.3104
Zero-point vibrational energy (Hartree): 0.101536
Internal energy at 0 K (Hartree): -436.651483
Internal energy at 298.15 K (Hartree): -436.644998
Enthalpy at 298.15 K (Hartree): -436.644053
Free energy at 298.15 K (Hartree): -436.68232
Heat capacity at 298.15 K (cal/mol K): 25.74
Atomization energy at 0 K (kcal/mol): -1478.7042507031
Atomization energy at 298.15 K (kcal/mol): -1487.078358308
Atomization enthalpy at 298.15 K (kcal/mol): -1494.781658792
Atomization free energy at 298.15 K (kcal/mol): -1381.6631213981