Molecule SMILES: CCNC1COC1=N
Rotational constants A, B, C (GHz): 3.99469, 1.26111, 1.03101
Dipole moment mu (Debye): 2.7085
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1164.1058
Zero-point vibrational energy (Hartree): 0.154213
Internal energy at 0 K (Hartree): -381.105799
Internal energy at 298.15 K (Hartree): -381.09741
Enthalpy at 298.15 K (Hartree): -381.096465
Free energy at 298.15 K (Hartree): -381.13928
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1654.683502172
Atomization energy at 298.15 K (kcal/mol): -1665.4164161081
Atomization enthalpy at 298.15 K (kcal/mol): -1675.492328121
Atomization free energy at 298.15 K (kcal/mol): -1534.949137391