Molecule SMILES: O=C1COC2CC3C2N13
Rotational constants A, B, C (GHz): 2.64098, 2.10585, 1.56184
Dipole moment mu (Debye): 3.2489
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 868.9641
Zero-point vibrational energy (Hartree): 0.126245
Internal energy at 0 K (Hartree): -437.859554
Internal energy at 298.15 K (Hartree): -437.852923
Enthalpy at 298.15 K (Hartree): -437.851979
Free energy at 298.15 K (Hartree): -437.890595
Heat capacity at 298.15 K (cal/mol K): 26.316
Atomization energy at 0 K (kcal/mol): -1608.9280559281
Atomization energy at 298.15 K (kcal/mol): -1618.987652707
Atomization enthalpy at 298.15 K (kcal/mol): -1627.87757271
Atomization free energy at 298.15 K (kcal/mol): -1498.643976687