Molecule SMILES: CN=C1N2CC2C1(C)O
Rotational constants A, B, C (GHz): 2.32199, 1.5133, 1.18597
Dipole moment mu (Debye): 1.584
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1141.8405
Zero-point vibrational energy (Hartree): 0.1572
Internal energy at 0 K (Hartree): -419.160169
Internal energy at 298.15 K (Hartree): -419.150735
Enthalpy at 298.15 K (Hartree): -419.149791
Free energy at 298.15 K (Hartree): -419.194011
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -1784.953115554
Atomization energy at 298.15 K (kcal/mol): -1795.919462838
Atomization enthalpy at 298.15 K (kcal/mol): -1806.588370856
Atomization free energy at 298.15 K (kcal/mol): -1656.318163117