Molecule SMILES: CN=C1NC2(C)CC12O
Rotational constants A, B, C (GHz): 2.66468, 1.30704, 1.04765
Dipole moment mu (Debye): 2.6041
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1226.3739
Zero-point vibrational energy (Hartree): 0.157188
Internal energy at 0 K (Hartree): -419.166151
Internal energy at 298.15 K (Hartree): -419.156531
Enthalpy at 298.15 K (Hartree): -419.155587
Free energy at 298.15 K (Hartree): -419.200472
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -1788.706874392
Atomization energy at 298.15 K (kcal/mol): -1799.556505002
Atomization enthalpy at 298.15 K (kcal/mol): -1810.22541302
Atomization free energy at 298.15 K (kcal/mol): -1660.372498766