Molecule SMILES: O=C1NC23CC12CCC3
Rotational constants A, B, C (GHz): 3.20022, 1.53074, 1.35996
Dipole moment mu (Debye): 3.7856
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 997.3492
Zero-point vibrational energy (Hartree): 0.150427
Internal energy at 0 K (Hartree): -401.948933
Internal energy at 298.15 K (Hartree): -401.941857
Enthalpy at 298.15 K (Hartree): -401.940913
Free energy at 298.15 K (Hartree): -401.980133
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1801.347415688
Atomization energy at 298.15 K (kcal/mol): -1812.905503959
Atomization enthalpy at 298.15 K (kcal/mol): -1822.981415972
Atomization free energy at 298.15 K (kcal/mol): -1678.0481722781