Molecule SMILES: O=CC1C2C3CCC2N13
Rotational constants A, B, C (GHz): 4.44768, 1.26302, 1.14992
Dipole moment mu (Debye): 2.266
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1085.5197
Zero-point vibrational energy (Hartree): 0.14908
Internal energy at 0 K (Hartree): -401.891978
Internal energy at 298.15 K (Hartree): -401.884782
Enthalpy at 298.15 K (Hartree): -401.883838
Free energy at 298.15 K (Hartree): -401.92397
Heat capacity at 298.15 K (cal/mol K): 27.955
Atomization energy at 0 K (kcal/mol): -1765.6076405931
Atomization energy at 298.15 K (kcal/mol): -1777.090427784
Atomization enthalpy at 298.15 K (kcal/mol): -1787.166339797
Atomization free energy at 298.15 K (kcal/mol): -1642.805384311