Molecule SMILES: O=C1NC2CC11CCC21
Rotational constants A, B, C (GHz): 2.40504, 2.17006, 1.57979
Dipole moment mu (Debye): 3.4341
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 905.7376
Zero-point vibrational energy (Hartree): 0.150093
Internal energy at 0 K (Hartree): -401.887379
Internal energy at 298.15 K (Hartree): -401.880639
Enthalpy at 298.15 K (Hartree): -401.879695
Free energy at 298.15 K (Hartree): -401.918033
Heat capacity at 298.15 K (cal/mol K): 28.514
Atomization energy at 0 K (kcal/mol): -1762.721726702
Atomization energy at 298.15 K (kcal/mol): -1774.490657997
Atomization enthalpy at 298.15 K (kcal/mol): -1784.56657001
Atomization free energy at 298.15 K (kcal/mol): -1639.079863378