Molecule SMILES: O=C1C2CN2C1C1CC1
Rotational constants A, B, C (GHz): 2.71377, 1.52333, 1.19908
Dipole moment mu (Debye): 2.087
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1073.6723
Zero-point vibrational energy (Hartree): 0.147899
Internal energy at 0 K (Hartree): -401.900367
Internal energy at 298.15 K (Hartree): -401.892509
Enthalpy at 298.15 K (Hartree): -401.891565
Free energy at 298.15 K (Hartree): -401.933077
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1770.871813594
Atomization energy at 298.15 K (kcal/mol): -1781.939189827
Atomization enthalpy at 298.15 K (kcal/mol): -1792.01510184
Atomization free energy at 298.15 K (kcal/mol): -1648.5201087741