Molecule SMILES: OC12CN3C(CCC1)C23
Rotational constants A, B, C (GHz): 2.52964, 1.89743, 1.39164
Dipole moment mu (Debye): 2.7155
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 989.399
Zero-point vibrational energy (Hartree): 0.173321
Internal energy at 0 K (Hartree): -403.112785
Internal energy at 298.15 K (Hartree): -403.105316
Enthalpy at 298.15 K (Hartree): -403.104371
Free energy at 298.15 K (Hartree): -403.144117
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1903.823400442
Atomization energy at 298.15 K (kcal/mol): -1916.911983164
Atomization enthalpy at 298.15 K (kcal/mol): -1928.173259678
Atomization free energy at 298.15 K (kcal/mol): -1767.236026448