Molecule SMILES: CN=C1NC2(CC2)C1O
Rotational constants A, B, C (GHz): 3.04999, 1.18172, 0.9573
Dipole moment mu (Debye): 2.7067
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1282.1949
Zero-point vibrational energy (Hartree): 0.157382
Internal energy at 0 K (Hartree): -419.170942
Internal energy at 298.15 K (Hartree): -419.16122
Enthalpy at 298.15 K (Hartree): -419.160276
Free energy at 298.15 K (Hartree): -419.206074
Heat capacity at 298.15 K (cal/mol K): 34.964
Atomization energy at 0 K (kcal/mol): -1791.713270011
Atomization energy at 298.15 K (kcal/mol): -1802.4988947031
Atomization enthalpy at 298.15 K (kcal/mol): -1813.167802721
Atomization free energy at 298.15 K (kcal/mol): -1663.887804184