Molecule SMILES: O=C1NC2COC3C2C13
Rotational constants A, B, C (GHz): 3.09805, 1.75475, 1.56245
Dipole moment mu (Debye): 4.3906
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 885.6735
Zero-point vibrational energy (Hartree): 0.127866
Internal energy at 0 K (Hartree): -437.910821
Internal energy at 298.15 K (Hartree): -437.904532
Enthalpy at 298.15 K (Hartree): -437.903587
Free energy at 298.15 K (Hartree): -437.941412
Heat capacity at 298.15 K (cal/mol K): 25.818
Atomization energy at 0 K (kcal/mol): -1641.098559831
Atomization energy at 298.15 K (kcal/mol): -1651.372764688
Atomization enthalpy at 298.15 K (kcal/mol): -1660.262057182
Atomization free energy at 298.15 K (kcal/mol): -1530.53210154