Molecule SMILES: O=C1NC2CC2C2CC12
Rotational constants A, B, C (GHz): 2.73269, 1.76272, 1.24648
Dipole moment mu (Debye): 3.8352
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1010.7929
Zero-point vibrational energy (Hartree): 0.15088
Internal energy at 0 K (Hartree): -401.964709
Internal energy at 298.15 K (Hartree): -401.957567
Enthalpy at 298.15 K (Hartree): -401.956623
Free energy at 298.15 K (Hartree): -401.996245
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1811.2469976721
Atomization energy at 298.15 K (kcal/mol): -1822.763670349
Atomization enthalpy at 298.15 K (kcal/mol): -1832.839582362
Atomization free energy at 298.15 K (kcal/mol): -1688.158597286