Molecule SMILES: O=C1NC2C3CCC3C12
Rotational constants A, B, C (GHz): 2.91347, 1.66791, 1.48667
Dipole moment mu (Debye): 3.6252
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 951.0414
Zero-point vibrational energy (Hartree): 0.150029
Internal energy at 0 K (Hartree): -401.933699
Internal energy at 298.15 K (Hartree): -401.926694
Enthalpy at 298.15 K (Hartree): -401.92575
Free energy at 298.15 K (Hartree): -401.965146
Heat capacity at 298.15 K (cal/mol K): 28.339
Atomization energy at 0 K (kcal/mol): -1791.787943582
Atomization energy at 298.15 K (kcal/mol): -1803.390584992
Atomization enthalpy at 298.15 K (kcal/mol): -1813.466497005
Atomization free energy at 298.15 K (kcal/mol): -1668.643694895