Molecule SMILES: O=C1NC2C3CC3CC12
Rotational constants A, B, C (GHz): 3.02348, 1.57627, 1.41098
Dipole moment mu (Debye): 3.7265
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 976.8316
Zero-point vibrational energy (Hartree): 0.150751
Internal energy at 0 K (Hartree): -401.970038
Internal energy at 298.15 K (Hartree): -401.96301
Enthalpy at 298.15 K (Hartree): -401.962066
Free energy at 298.15 K (Hartree): -402.001547
Heat capacity at 298.15 K (cal/mol K): 28.411
Atomization energy at 0 K (kcal/mol): -1814.590993133
Atomization energy at 298.15 K (kcal/mol): -1826.1792018361
Atomization enthalpy at 298.15 K (kcal/mol): -1836.255113849
Atomization free energy at 298.15 K (kcal/mol): -1691.485650004