Molecule SMILES: CNC12CCC1OC2=N
Rotational constants A, B, C (GHz): 2.2452, 1.72699, 1.21126
Dipole moment mu (Debye): 1.6874
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1090.9779
Zero-point vibrational energy (Hartree): 0.160101
Internal energy at 0 K (Hartree): -419.179375
Internal energy at 298.15 K (Hartree): -419.170843
Enthalpy at 298.15 K (Hartree): -419.169899
Free energy at 298.15 K (Hartree): -419.212605
Heat capacity at 298.15 K (cal/mol K): 32.148
Atomization energy at 0 K (kcal/mol): -1797.005053408
Atomization energy at 298.15 K (kcal/mol): -1808.53741381
Atomization enthalpy at 298.15 K (kcal/mol): -1819.206321828
Atomization free energy at 298.15 K (kcal/mol): -1667.986065463