Molecule SMILES: CC12CC1NCC(=N)O2
Rotational constants A, B, C (GHz): 2.62978, 1.60466, 1.21103
Dipole moment mu (Debye): 3.4912
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1079.5002
Zero-point vibrational energy (Hartree): 0.160312
Internal energy at 0 K (Hartree): -419.19927
Internal energy at 298.15 K (Hartree): -419.191102
Enthalpy at 298.15 K (Hartree): -419.190158
Free energy at 298.15 K (Hartree): -419.231761
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1809.4893449631
Atomization energy at 298.15 K (kcal/mol): -1821.2501186411
Atomization enthalpy at 298.15 K (kcal/mol): -1831.919026659
Atomization free energy at 298.15 K (kcal/mol): -1680.0066278671