Molecule SMILES: N=C1C2CC2CN1C=O
Rotational constants A, B, C (GHz): 3.22751, 1.452, 1.10919
Dipole moment mu (Debye): 5.1657
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1079.5961
Zero-point vibrational energy (Hartree): 0.138364
Internal energy at 0 K (Hartree): -418.039961
Internal energy at 298.15 K (Hartree): -418.03242
Enthalpy at 298.15 K (Hartree): -418.031476
Free energy at 298.15 K (Hartree): -418.072141
Heat capacity at 298.15 K (cal/mol K): 28.824
Atomization energy at 0 K (kcal/mol): -1709.864133596
Atomization energy at 298.15 K (kcal/mol): -1720.2412499291
Atomization enthalpy at 298.15 K (kcal/mol): -1729.724165937
Atomization free energy at 298.15 K (kcal/mol): -1593.557222973