Molecule SMILES: CN=C1OC2(C)CC12O
Rotational constants A, B, C (GHz): 2.73372, 1.30976, 1.05932
Dipole moment mu (Debye): 1.9873
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1206.2935
Zero-point vibrational energy (Hartree): 0.14476
Internal energy at 0 K (Hartree): -439.052651
Internal energy at 298.15 K (Hartree): -439.043128
Enthalpy at 298.15 K (Hartree): -439.042184
Free energy at 298.15 K (Hartree): -439.086899
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1729.7555413871
Atomization energy at 298.15 K (kcal/mol): -1739.777487626
Atomization enthalpy at 298.15 K (kcal/mol): -1749.853399639
Atomization free energy at 298.15 K (kcal/mol): -1608.112921737