Molecule SMILES: O=C1NC2C3CCC2C13
Rotational constants A, B, C (GHz): 4.09342, 1.3881, 1.33659
Dipole moment mu (Debye): 3.9372
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1000.2187
Zero-point vibrational energy (Hartree): 0.151774
Internal energy at 0 K (Hartree): -401.974795
Internal energy at 298.15 K (Hartree): -401.968303
Enthalpy at 298.15 K (Hartree): -401.967359
Free energy at 298.15 K (Hartree): -402.005394
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1817.576053446
Atomization energy at 298.15 K (kcal/mol): -1829.500606973
Atomization enthalpy at 298.15 K (kcal/mol): -1839.576518986
Atomization free energy at 298.15 K (kcal/mol): -1693.8996771271