Molecule SMILES: O=C1NC2CC3CC3C12
Rotational constants A, B, C (GHz): 3.05273, 1.64139, 1.32318
Dipole moment mu (Debye): 3.7359
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 987.1246
Zero-point vibrational energy (Hartree): 0.150514
Internal energy at 0 K (Hartree): -401.96964
Internal energy at 298.15 K (Hartree): -401.96255
Enthalpy at 298.15 K (Hartree): -401.961606
Free energy at 298.15 K (Hartree): -402.001154
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1814.3412445511
Atomization energy at 298.15 K (kcal/mol): -1825.8905476961
Atomization enthalpy at 298.15 K (kcal/mol): -1835.966459709
Atomization free energy at 298.15 K (kcal/mol): -1691.239038967