Molecule SMILES: O=C1NC2CCC3C2C13
Rotational constants A, B, C (GHz): 2.95329, 1.71564, 1.52822
Dipole moment mu (Debye): 4.0502
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 933.075
Zero-point vibrational energy (Hartree): 0.15217
Internal energy at 0 K (Hartree): -401.995985
Internal energy at 298.15 K (Hartree): -401.989426
Enthalpy at 298.15 K (Hartree): -401.988481
Free energy at 298.15 K (Hartree): -402.02677
Heat capacity at 298.15 K (cal/mol K): 27.369
Atomization energy at 0 K (kcal/mol): -1830.872969156
Atomization energy at 298.15 K (kcal/mol): -1842.75547958
Atomization enthalpy at 298.15 K (kcal/mol): -1852.830764084
Atomization free energy at 298.15 K (kcal/mol): -1707.313309511