Molecule SMILES: CC1(CN2CC12)OC=N
Rotational constants A, B, C (GHz): 3.72453, 1.08635, 0.99602
Dipole moment mu (Debye): 3.8806
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1246.8706
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -419.152274
Internal energy at 298.15 K (Hartree): -419.143636
Enthalpy at 298.15 K (Hartree): -419.142692
Free energy at 298.15 K (Hartree): -419.185578
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1779.998931999
Atomization energy at 298.15 K (kcal/mol): -1791.4647764471
Atomization enthalpy at 298.15 K (kcal/mol): -1802.133684465
Atomization free energy at 298.15 K (kcal/mol): -1651.0263797201