Molecule SMILES: CC1CC23CC12OC=N3
Rotational constants A, B, C (GHz): 3.40157, 1.54707, 1.40596
Dipole moment mu (Debye): 1.4516
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 985.5988
Zero-point vibrational energy (Hartree): 0.148675
Internal energy at 0 K (Hartree): -401.908394
Internal energy at 298.15 K (Hartree): -401.901095
Enthalpy at 298.15 K (Hartree): -401.900151
Free energy at 298.15 K (Hartree): -401.939722
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1775.9088283371
Atomization energy at 298.15 K (kcal/mol): -1787.3269821011
Atomization enthalpy at 298.15 K (kcal/mol): -1797.402894114
Atomization free energy at 298.15 K (kcal/mol): -1652.6899060791