Molecule SMILES: O=C1NC2CC3CC2C13
Rotational constants A, B, C (GHz): 3.36422, 1.66778, 1.50116
Dipole moment mu (Debye): 3.8326
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 925.7108
Zero-point vibrational energy (Hartree): 0.152674
Internal energy at 0 K (Hartree): -401.979706
Internal energy at 298.15 K (Hartree): -401.973554
Enthalpy at 298.15 K (Hartree): -401.972609
Free energy at 298.15 K (Hartree): -402.009981
Heat capacity at 298.15 K (cal/mol K): 26.48
Atomization energy at 0 K (kcal/mol): -1820.657750145
Atomization energy at 298.15 K (kcal/mol): -1832.795656732
Atomization enthalpy at 298.15 K (kcal/mol): -1842.870941236
Atomization free energy at 298.15 K (kcal/mol): -1696.77806091