Molecule SMILES: C1C2CC3CC12N=CO3
Rotational constants A, B, C (GHz): 2.72193, 2.18513, 1.65424
Dipole moment mu (Debye): 2.1001
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 866.3257
Zero-point vibrational energy (Hartree): 0.151384
Internal energy at 0 K (Hartree): -401.930643
Internal energy at 298.15 K (Hartree): -401.924367
Enthalpy at 298.15 K (Hartree): -401.923423
Free energy at 298.15 K (Hartree): -401.960794
Heat capacity at 298.15 K (cal/mol K): 27.057
Atomization energy at 0 K (kcal/mol): -1789.870276078
Atomization energy at 298.15 K (kcal/mol): -1801.9303715491
Atomization enthalpy at 298.15 K (kcal/mol): -1812.006283562
Atomization free energy at 298.15 K (kcal/mol): -1665.9127757271