Molecule SMILES: N=C1OC2CC12N1CC1
Rotational constants A, B, C (GHz): 2.82012, 1.5816, 1.21502
Dipole moment mu (Debye): 1.2213
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1041.1825
Zero-point vibrational energy (Hartree): 0.136056
Internal energy at 0 K (Hartree): -417.937392
Internal energy at 298.15 K (Hartree): -417.929702
Enthalpy at 298.15 K (Hartree): -417.928758
Free energy at 298.15 K (Hartree): -417.96991
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1645.501162975
Atomization energy at 298.15 K (kcal/mol): -1655.784780467
Atomization enthalpy at 298.15 K (kcal/mol): -1665.267696475
Atomization free energy at 298.15 K (kcal/mol): -1529.406350394