Molecule SMILES: O=C1NCC2CC2C=C1
Rotational constants A, B, C (GHz): 2.92106, 1.51782, 1.18968
Dipole moment mu (Debye): 4.333
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1061.2639
Zero-point vibrational energy (Hartree): 0.150973
Internal energy at 0 K (Hartree): -401.977301
Internal energy at 298.15 K (Hartree): -401.969822
Enthalpy at 298.15 K (Hartree): -401.968878
Free energy at 298.15 K (Hartree): -402.009228
Heat capacity at 298.15 K (cal/mol K): 29.704
Atomization energy at 0 K (kcal/mol): -1819.148591
Atomization energy at 298.15 K (kcal/mol): -1830.453793144
Atomization enthalpy at 298.15 K (kcal/mol): -1840.529705157
Atomization free energy at 298.15 K (kcal/mol): -1696.305546633