Molecule SMILES: O=CNC12CC1C1CC21
Rotational constants A, B, C (GHz): 3.85615, 1.1313, 1.11463
Dipole moment mu (Debye): 3.702
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1157.0599
Zero-point vibrational energy (Hartree): 0.147798
Internal energy at 0 K (Hartree): -401.896163
Internal energy at 298.15 K (Hartree): -401.888265
Enthalpy at 298.15 K (Hartree): -401.887321
Free energy at 298.15 K (Hartree): -401.929128
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1768.233765758
Atomization energy at 298.15 K (kcal/mol): -1779.276041631
Atomization enthalpy at 298.15 K (kcal/mol): -1789.351953644
Atomization free energy at 298.15 K (kcal/mol): -1646.042075733