Molecule SMILES: O=C1NC2C3CCC1C23
Rotational constants A, B, C (GHz): 2.80884, 1.90835, 1.50607
Dipole moment mu (Debye): 3.6366
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 916.9201
Zero-point vibrational energy (Hartree): 0.151848
Internal energy at 0 K (Hartree): -401.991748
Internal energy at 298.15 K (Hartree): -401.985093
Enthalpy at 298.15 K (Hartree): -401.984149
Free energy at 298.15 K (Hartree): -402.022608
Heat capacity at 298.15 K (cal/mol K): 27.647
Atomization energy at 0 K (kcal/mol): -1828.214213523
Atomization energy at 298.15 K (kcal/mol): -1840.036483083
Atomization enthalpy at 298.15 K (kcal/mol): -1850.112395096
Atomization free energy at 298.15 K (kcal/mol): -1704.701617053