Molecule SMILES: OC12C3CC1OC(=N)C23
Rotational constants A, B, C (GHz): 2.91391, 1.61661, 1.44216
Dipole moment mu (Debye): 2.3248
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 947.6356
Zero-point vibrational energy (Hartree): 0.125907
Internal energy at 0 K (Hartree): -437.865439
Internal energy at 298.15 K (Hartree): -437.858538
Enthalpy at 298.15 K (Hartree): -437.857593
Free energy at 298.15 K (Hartree): -437.896495
Heat capacity at 298.15 K (cal/mol K): 28.04
Atomization energy at 0 K (kcal/mol): -1612.6209463931
Atomization energy at 298.15 K (kcal/mol): -1622.5111157421
Atomization enthalpy at 298.15 K (kcal/mol): -1631.400408236
Atomization free energy at 298.15 K (kcal/mol): -1502.346279787