Molecule SMILES: O=CC12CC1CC1NC21
Rotational constants A, B, C (GHz): 2.85983, 1.50517, 1.26103
Dipole moment mu (Debye): 2.5076
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1041.1295
Zero-point vibrational energy (Hartree): 0.149353
Internal energy at 0 K (Hartree): -401.93301
Internal energy at 298.15 K (Hartree): -401.925692
Enthalpy at 298.15 K (Hartree): -401.924748
Free energy at 298.15 K (Hartree): -401.964693
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1791.3555898811
Atomization energy at 298.15 K (kcal/mol): -1802.7618209741
Atomization enthalpy at 298.15 K (kcal/mol): -1812.837732987
Atomization free energy at 298.15 K (kcal/mol): -1668.3594333181