Molecule SMILES: CC1NC1C1COC=N1
Rotational constants A, B, C (GHz): 3.40645, 1.20316, 1.04219
Dipole moment mu (Debye): 2.3338
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1197.5221
Zero-point vibrational energy (Hartree): 0.160999
Internal energy at 0 K (Hartree): -419.191081
Internal energy at 298.15 K (Hartree): -419.182657
Enthalpy at 298.15 K (Hartree): -419.181713
Free energy at 298.15 K (Hartree): -419.225119
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1804.350673762
Atomization energy at 298.15 K (kcal/mol): -1815.9508051361
Atomization enthalpy at 298.15 K (kcal/mol): -1826.619713154
Atomization free energy at 298.15 K (kcal/mol): -1675.838713089