Molecule SMILES: O=CNC12CC3CC1C23
Rotational constants A, B, C (GHz): 3.65185, 1.28194, 1.17247
Dipole moment mu (Debye): 3.5558
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1094.192
Zero-point vibrational energy (Hartree): 0.149012
Internal energy at 0 K (Hartree): -401.919874
Internal energy at 298.15 K (Hartree): -401.912334
Enthalpy at 298.15 K (Hartree): -401.91139
Free energy at 298.15 K (Hartree): -401.952509
Heat capacity at 298.15 K (cal/mol K): 29.357
Atomization energy at 0 K (kcal/mol): -1783.112631657
Atomization energy at 298.15 K (kcal/mol): -1794.379555752
Atomization enthalpy at 298.15 K (kcal/mol): -1804.455467765
Atomization free energy at 298.15 K (kcal/mol): -1660.713863662