Molecule SMILES: C1CC1OC1=NCCN1
Rotational constants A, B, C (GHz): 4.91492, 0.93254, 0.84661
Dipole moment mu (Debye): 1.6295
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1406.1236
Zero-point vibrational energy (Hartree): 0.16103
Internal energy at 0 K (Hartree): -419.204036
Internal energy at 298.15 K (Hartree): -419.195699
Enthalpy at 298.15 K (Hartree): -419.194755
Free energy at 298.15 K (Hartree): -419.238039
Heat capacity at 298.15 K (cal/mol K): 31.036
Atomization energy at 0 K (kcal/mol): -1812.480052857
Atomization energy at 298.15 K (kcal/mol): -1824.134777514
Atomization enthalpy at 298.15 K (kcal/mol): -1834.803685532
Atomization free energy at 298.15 K (kcal/mol): -1683.946129369