Molecule SMILES: O=CNC1C2CC1C=C2
Rotational constants A, B, C (GHz): 3.87027, 1.08593, 1.01272
Dipole moment mu (Debye): 3.5423
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1211.4117
Zero-point vibrational energy (Hartree): 0.149475
Internal energy at 0 K (Hartree): -401.936423
Internal energy at 298.15 K (Hartree): -401.928872
Enthalpy at 298.15 K (Hartree): -401.927927
Free energy at 298.15 K (Hartree): -401.96912
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1793.497278098
Atomization energy at 298.15 K (kcal/mol): -1804.7572995941
Atomization enthalpy at 298.15 K (kcal/mol): -1814.832584098
Atomization free energy at 298.15 K (kcal/mol): -1671.137415661