Molecule SMILES: CCN=C1OC2CC12N
Rotational constants A, B, C (GHz): 3.46126, 1.00825, 0.89344
Dipole moment mu (Debye): 1.122
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1384.3887
Zero-point vibrational energy (Hartree): 0.158801
Internal energy at 0 K (Hartree): -419.169962
Internal energy at 298.15 K (Hartree): -419.160817
Enthalpy at 298.15 K (Hartree): -419.159873
Free energy at 298.15 K (Hartree): -419.204553
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1791.098311191
Atomization energy at 298.15 K (kcal/mol): -1802.246008576
Atomization enthalpy at 298.15 K (kcal/mol): -1812.914916594
Atomization free energy at 298.15 K (kcal/mol): -1662.933362995