Molecule SMILES: CC12CC1(CO)OC=N2
Rotational constants A, B, C (GHz): 2.65448, 1.50028, 1.14835
Dipole moment mu (Debye): 0.4517
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1098.6889
Zero-point vibrational energy (Hartree): 0.147156
Internal energy at 0 K (Hartree): -439.081641
Internal energy at 298.15 K (Hartree): -439.073084
Enthalpy at 298.15 K (Hartree): -439.07214
Free energy at 298.15 K (Hartree): -439.114887
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1747.9470272971
Atomization energy at 298.15 K (kcal/mol): -1758.5751472301
Atomization enthalpy at 298.15 K (kcal/mol): -1768.651059243
Atomization free energy at 298.15 K (kcal/mol): -1625.6756436291