Molecule SMILES: C1C2OC1C1C3CN1C23
Rotational constants A, B, C (GHz): 3.85482, 1.73557, 1.72784
Dipole moment mu (Debye): 3.0525
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 862.6993
Zero-point vibrational energy (Hartree): 0.151573
Internal energy at 0 K (Hartree): -401.834034
Internal energy at 298.15 K (Hartree): -401.828373
Enthalpy at 298.15 K (Hartree): -401.827429
Free energy at 298.15 K (Hartree): -401.863676
Heat capacity at 298.15 K (cal/mol K): 25.19
Atomization energy at 0 K (kcal/mol): -1729.247259097
Atomization energy at 298.15 K (kcal/mol): -1741.693272603
Atomization enthalpy at 298.15 K (kcal/mol): -1751.769184616
Atomization free energy at 298.15 K (kcal/mol): -1604.970356665